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NCID-ZINC05600771

 MMsINC code: MMs02479158
Type: Ionized
Formula: C9H11O3-
SMILES:   O=C1C2CC(CC2CC(=O)[O-])C1
InChI:   InChI=1/C9H12O3/c10-8-3-5-1-6(4-9(11)12)7(8)2-5/h5-7H,1-4H2,(H,11,12)/p-1/t5-,6-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=30.7133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.184 g/mol  logS: -0.86583  SlogP: -0.2584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.314297  Sterimol/B1: 2.5599  Sterimol/B2: 2.85325  Sterimol/B3: 4.24629
  Sterimol/B4: 5.48426  Sterimol/L: 10.1145 
 
 Surface and Volume Properties
  Accessible surface: 338.699  Positive charged surface: 201.055  Negative charged surface: 137.644  Volume: 155.625
  Hydrophobic surface: 209.546  Hydrophilic surface: 129.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02479157
NCID-ZINC05600771