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NCID-ZINC01561871

 MMsINC code: MMs02223972
Type: Ionized
Formula: C9H17O3-
SMILES:   OC(CCCCC)(CC(=O)[O-])C
InChI:   InChI=1/C9H18O3/c1-3-4-5-6-9(2,12)7-8(10)11/h12H,3-7H2,1-2H3,(H,10,11)/p-1/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=-0.420028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.232 g/mol  logS: -1.92806  SlogP: 0.4577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808927  Sterimol/B1: 3.10354  Sterimol/B2: 3.20268  Sterimol/B3: 3.30431
  Sterimol/B4: 3.92888  Sterimol/L: 14.0274 
 
 Surface and Volume Properties
  Accessible surface: 397.229  Positive charged surface: 266.078  Negative charged surface: 131.15  Volume: 183.5
  Hydrophobic surface: 254.036  Hydrophilic surface: 143.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02223971
NCID-ZINC01561871