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PUBCHEM-ZINC04097653

 MMsINC code: MMs03090546
Type: Ionized
Formula: C17H20NO3+
SMILES:   O1c2c3C4(C1CC(=O)C=C4)CC[NH+](Cc3ccc2OC)C
InChI:   InChI=1/C17H19NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,14H,7-10H2,1-2H3/p+1/t14-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.0838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.351 g/mol  logS: -2.48423  SlogP: 0.9078  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.152661  Sterimol/B1: 2.76629  Sterimol/B2: 3.20206  Sterimol/B3: 4.41999
  Sterimol/B4: 8.81706  Sterimol/L: 13.3418 
 
 Surface and Volume Properties
  Accessible surface: 496.697  Positive charged surface: 378.06  Negative charged surface: 118.637  Volume: 278.25
  Hydrophobic surface: 385.914  Hydrophilic surface: 110.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs03090545
PUBCHEM-ZINC04097653