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PUBCHEM-ZINC02165663

 MMsINC code: MMs02878780
Type: Ionized
Formula: C18H22NO3-
SMILES:   O=C(Nc1ccc(cc1)CCCC)C1CC=CCC1C(=O)[O-]
InChI:   InChI=1/C18H23NO3/c1-2-3-6-13-9-11-14(12-10-13)19-17(20)15-7-4-5-8-16(15)18(21)22/h4-5,9-12,15-16H,2-3,6-8H2,1H3,(H,19,20)(H,21,22)/p-1/t15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.3888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.378 g/mol  logS: -3.7943  SlogP: 2.29997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827853  Sterimol/B1: 2.54433  Sterimol/B2: 3.88682  Sterimol/B3: 4.90915
  Sterimol/B4: 5.12099  Sterimol/L: 16.9297 
 
 Surface and Volume Properties
  Accessible surface: 562.193  Positive charged surface: 363.165  Negative charged surface: 199.028  Volume: 303.625
  Hydrophobic surface: 428.291  Hydrophilic surface: 133.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02878779
PUBCHEM-ZINC02165663