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NCID-ZINC05182161

 MMsINC code: MMs02446721
Type: Neutral
Formula: C13H20O4
SMILES:   OC(=O)C1(CCC2(CC1)CCCCC2)C(O)=O
InChI:   InChI=1/C13H20O4/c14-10(15)13(11(16)17)8-6-12(7-9-13)4-2-1-3-5-12/h1-9H2,(H,14,15)(H,16,17)

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Potential Energy
Epot(MMFF94)=42.8428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.299 g/mol  logS: -3.78536  SlogP: 2.6665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196755  Sterimol/B1: 3.4457  Sterimol/B2: 3.5898  Sterimol/B3: 3.78709
  Sterimol/B4: 4.43492  Sterimol/L: 12.134 
 
 Surface and Volume Properties
  Accessible surface: 413.717  Positive charged surface: 291.144  Negative charged surface: 122.573  Volume: 225.375
  Hydrophobic surface: 263.078  Hydrophilic surface: 150.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules


MMs02446722
NCID-ZINC05182161