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NANOSIN-ZINC04427563

 MMsINC code: MMs02207228
Type: Neutral
Formula: C29H42N2O9
SMILES:   O(CCCCNC(CO)(CO)CO)c1cc2c(-c3c(cc(OCCCCNC(CO)(CO)CO)cc3)C2=O
)cc1
InChI:   InChI=1/C29H42N2O9/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/h5-8,13-14,30-37H,1-4,9-12,15-20H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 562.66 g/mol  logS: -3.46505  SlogP: -0.1734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0143829  Sterimol/B1: 3.80038  Sterimol/B2: 4.57998  Sterimol/B3: 4.58031
  Sterimol/B4: 5.92868  Sterimol/L: 32.1289 
 
 Surface and Volume Properties
  Accessible surface: 975.611  Positive charged surface: 735.357  Negative charged surface: 228.33  Volume: 538.5
  Hydrophobic surface: 628.906  Hydrophilic surface: 346.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 11  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02207229
NANOSIN-ZINC04427563