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NCID-ZINC01589731

 MMsINC code: MMs02244929
Type: Ionized
Formula: C10H17O2-
SMILES:   O=C([O-])CCC(C)C1CCCC1
InChI:   InChI=1/C10H18O2/c1-8(6-7-10(11)12)9-4-2-3-5-9/h8-9H,2-7H2,1H3,(H,11,12)/p-1/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=18.7697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.244 g/mol  logS: -3.56046  SlogP: 1.3428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.092739  Sterimol/B1: 2.16981  Sterimol/B2: 2.67886  Sterimol/B3: 3.0227
  Sterimol/B4: 5.83616  Sterimol/L: 12.5823 
 
 Surface and Volume Properties
  Accessible surface: 383.406  Positive charged surface: 267.193  Negative charged surface: 116.212  Volume: 184.375
  Hydrophobic surface: 273.211  Hydrophilic surface: 110.195
 
 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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MMs02244928
NCID-ZINC01589731