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NCID-ZINC01626991

 MMsINC code: MMs02273322
Type: Ionized
Formula: C10H17O2-
SMILES:   O=C([O-])CC1CCC(C)C1(C)C
InChI:   InChI=1/C10H18O2/c1-7-4-5-8(6-9(11)12)10(7,2)3/h7-8H,4-6H2,1-3H3,(H,11,12)/p-1/t7-,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.0246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.244 g/mol  logS: -3.56046  SlogP: 1.1987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.268806  Sterimol/B1: 3.41064  Sterimol/B2: 3.73533  Sterimol/B3: 3.76952
  Sterimol/B4: 4.21821  Sterimol/L: 11.3385 
 
 Surface and Volume Properties
  Accessible surface: 368.174  Positive charged surface: 239.97  Negative charged surface: 128.204  Volume: 183
  Hydrophobic surface: 232.319  Hydrophilic surface: 135.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs02273321
NCID-ZINC01626991