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NCID-ZINC05179383

 MMsINC code: MMs02445813
Type: Ionized
Formula: C11H15O2-
SMILES:   O=C([O-])C(\C=C/C=C(\CC=C)/C)C
InChI:   InChI=1/C11H16O2/c1-4-6-9(2)7-5-8-10(3)11(12)13/h4-5,7-8,10H,1,6H2,2-3H3,(H,12,13)/p-1/b8-5-,9-7-/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=30.0228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.239 g/mol  logS: -3.53141  SlogP: 1.451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103382  Sterimol/B1: 2.2165  Sterimol/B2: 3.23523  Sterimol/B3: 4.29151
  Sterimol/B4: 5.03603  Sterimol/L: 13.3768 
 
 Surface and Volume Properties
  Accessible surface: 427.681  Positive charged surface: 243.654  Negative charged surface: 184.027  Volume: 198.25
  Hydrophobic surface: 270.598  Hydrophilic surface: 157.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02445812
NCID-ZINC05179383