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ENAMINE-ZINC01673971

 MMsINC code: MMs01243285
Type: Ionized
Formula: C11H13O2-
SMILES:   O=C([O-])c1ccc(cc1)CC(C)C
InChI:   InChI=1/C11H14O2/c1-8(2)7-9-3-5-10(6-4-9)11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.1268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.223 g/mol  logS: -3.63431  SlogP: 1.24857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100486  Sterimol/B1: 2.9354  Sterimol/B2: 3.19951  Sterimol/B3: 3.64354
  Sterimol/B4: 3.99565  Sterimol/L: 12.6305 
 
 Surface and Volume Properties
  Accessible surface: 388.125  Positive charged surface: 220.665  Negative charged surface: 167.46  Volume: 184.625
  Hydrophobic surface: 261.098  Hydrophilic surface: 127.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  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:


MMs01243284
ENAMINE-ZINC01673971