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PUBCHEM-ZINC02579158

 MMsINC code: MMs02903877
Type: Ionized
Formula: C10H17O2-
SMILES:   O=C([O-])C(CCC)C1CCCC1
InChI:   InChI=1/C10H18O2/c1-2-5-9(10(11)12)8-6-3-4-7-8/h8-9H,2-7H2,1H3,(H,11,12)/p-1/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=17.9802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.244 g/mol  logS: -3.24701  SlogP: 1.3428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.094996  Sterimol/B1: 2.71216  Sterimol/B2: 3.0137  Sterimol/B3: 3.22236
  Sterimol/B4: 5.55609  Sterimol/L: 12.1289 
 
 Surface and Volume Properties
  Accessible surface: 385.811  Positive charged surface: 267.122  Negative charged surface: 118.69  Volume: 183.875
  Hydrophobic surface: 297.188  Hydrophilic surface: 88.623
 
 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:


MMs02903876
PUBCHEM-ZINC02579158