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NCID-ZINC05179820

 MMsINC code: MMs02446209
Type: Ionized
Formula: C10H13O2-
SMILES:   O=C([O-])C1C2C1C=CCCCC2
InChI:   InChI=1/C10H14O2/c11-10(12)9-7-5-3-1-2-4-6-8(7)9/h3,5,7-9H,1-2,4,6H2,(H,11,12)/p-1/b5-3+/t7-,8+,9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.212 g/mol  logS: -1.98065  SlogP: 0.7287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.40791  Sterimol/B1: 3.36227  Sterimol/B2: 3.46024  Sterimol/B3: 4.09664
  Sterimol/B4: 4.21628  Sterimol/L: 9.22555 
 
 Surface and Volume Properties
  Accessible surface: 338.539  Positive charged surface: 216.829  Negative charged surface: 121.71  Volume: 170.5
  Hydrophobic surface: 250.437  Hydrophilic surface: 88.102
 
 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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MMs02446208
NCID-ZINC05179820