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PUBCHEM-ZINC06091712

 MMsINC code: MMs03537752
Type: Ionized
Formula: C21H28N3O6+
SMILES:   Oc1c(cccc1O)C(=O)NCCCC[NH2+]CCCNC(=O)c1cccc(O)c1O
InChI:   InChI=1/C21H27N3O6/c25-16-8-3-6-14(18(16)27)20(29)23-12-2-1-10-22-11-5-13-24-21(30)15-7-4-9-17(26)19(15)28/h3-4,6-9,22,25-28H,1-2,5,10-13H2,(H,23,29)(H,24,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.5194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.47 g/mol  logS: -2.37154  SlogP: 0.4025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208114  Sterimol/B1: 2.41721  Sterimol/B2: 3.37294  Sterimol/B3: 4.6248
  Sterimol/B4: 5.79146  Sterimol/L: 25.0782 
 
 Surface and Volume Properties
  Accessible surface: 744.95  Positive charged surface: 514.877  Negative charged surface: 230.073  Volume: 396.5
  Hydrophobic surface: 493.784  Hydrophilic surface: 251.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs03537751
PUBCHEM-ZINC06091712