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ASINEX-ZINC04384460

 MMsINC code: MMs00329193
Type: Ionized
Formula: C10H11O2-
SMILES:   O=C([O-])C1C2C=CC(C1)C12CC1
InChI:   InChI=1/C10H12O2/c11-9(12)7-5-6-1-2-8(7)10(6)3-4-10/h1-2,6-8H,3-5H2,(H,11,12)/p-1/t6-,7-,8+/m1/s1

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Potential Energy
Epot(MMFF94)=64.3547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.196 g/mol  logS: -1.87861  SlogP: 0.3386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.527851  Sterimol/B1: 3.0999  Sterimol/B2: 3.33521  Sterimol/B3: 3.5975
  Sterimol/B4: 5.3826  Sterimol/L: 9.31123 
 
 Surface and Volume Properties
  Accessible surface: 338.837  Positive charged surface: 207.89  Negative charged surface: 130.946  Volume: 162.625
  Hydrophobic surface: 199.981  Hydrophilic surface: 138.856
 
 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:


MMs00329192
ASINEX-ZINC04384460