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NANOSIN-ZINC04427563

 MMsINC code: MMs02207229
Type: Ionized
Formula: C29H42N2O9
SMILES:   O(CCCC[NH2+]C(C[O-])(CO)CO)c1cc2c(-c3c(cc(OCCCC[NH2+]C(C[O-]
)(CO)CO)cc3)C2=O)cc1
InChI:   InChI=1/C29H40N2O9/c32-15-28(16-33,17-34)30-9-1-3-11-39-21-5-7-23-24-8-6-22(14-26(24)27(38)25(23)13-21)40-12-4-2-10-31-29(18-35,19-36)20-37/h5-8,13-14,30-33,35-36H,1-4,9-12,15-20H2/q-2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 562.66 g/mol  logS: -3.55931  SlogP: -1.3494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00961593  Sterimol/B1: 2.90625  Sterimol/B2: 4.10793  Sterimol/B3: 4.28587
  Sterimol/B4: 5.88097  Sterimol/L: 32.4643 
 
 Surface and Volume Properties
  Accessible surface: 957.548  Positive charged surface: 658.291  Negative charged surface: 288.022  Volume: 540
  Hydrophobic surface: 630.52  Hydrophilic surface: 327.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 2  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 3  Oprea's lead like rule: 0
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Parent related molecule:


MMs02207228
NANOSIN-ZINC04427563