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IBS-ZINC02120702

 MMsINC code: MMs01790127
Type: Ionized
Formula: C15H20NO4+
SMILES:   O1c2c(ccc(OC)c2)C(=CC1=O)C[NH+](CCO)CC
InChI:   InChI=1/C15H19NO4/c1-3-16(6-7-17)10-11-8-15(18)20-14-9-12(19-2)4-5-13(11)14/h4-5,8-9,17H,3,6-7,10H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.328 g/mol  logS: -2.82914  SlogP: -0.1053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182956  Sterimol/B1: 2.35633  Sterimol/B2: 2.57681  Sterimol/B3: 5.40751
  Sterimol/B4: 9.29886  Sterimol/L: 13.157 
 
 Surface and Volume Properties
  Accessible surface: 497.628  Positive charged surface: 370.195  Negative charged surface: 127.433  Volume: 275.75
  Hydrophobic surface: 354.491  Hydrophilic surface: 143.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01790126
IBS-ZINC02120702