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NCID-ZINC05106048

 MMsINC code: MMs02442217
Type: Ionized
Formula: C9H11O2-
SMILES:   O=C([O-])C1C2CCC1C=CC2
InChI:   InChI=1/C9H12O2/c10-9(11)8-6-2-1-3-7(8)5-4-6/h1-2,6-8H,3-5H2,(H,10,11)/p-1/t6-,7+,8+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.3956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.185 g/mol  logS: -1.46543  SlogP: 0.3386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.522189  Sterimol/B1: 2.21016  Sterimol/B2: 3.16512  Sterimol/B3: 4.30839
  Sterimol/B4: 4.86598  Sterimol/L: 9.31358 
 
 Surface and Volume Properties
  Accessible surface: 323.029  Positive charged surface: 205.408  Negative charged surface: 117.622  Volume: 149.625
  Hydrophobic surface: 215.681  Hydrophilic surface: 107.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs02442216
NCID-ZINC05106048