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NCID-ZINC01762150

 MMsINC code: MMs02367961
Type: Ionized
Formula: C10H13O3-
SMILES:   O=C(C)C1(CC=CCC1C(=O)[O-])C
InChI:   InChI=1/C10H14O3/c1-7(11)10(2)6-4-3-5-8(10)9(12)13/h3-4,8H,5-6H2,1-2H3,(H,12,13)/p-1/t8-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=21.7282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.211 g/mol  logS: -0.31877  SlogP: 0.2978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.270456  Sterimol/B1: 3.58167  Sterimol/B2: 3.73937  Sterimol/B3: 3.90818
  Sterimol/B4: 5.31551  Sterimol/L: 10.3895 
 
 Surface and Volume Properties
  Accessible surface: 358.925  Positive charged surface: 207.897  Negative charged surface: 151.028  Volume: 177.25
  Hydrophobic surface: 218.174  Hydrophilic surface: 140.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02367960
NCID-ZINC01762150