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NCID-ZINC01717411

 MMsINC code: MMs02342847
Type: Neutral
Formula: C13H20O4
SMILES:   O=C1CCCCCCC1(CCC(=O)C)C(O)=O
InChI:   InChI=1/C13H20O4/c1-10(14)7-9-13(12(16)17)8-5-3-2-4-6-11(13)15/h2-9H2,1H3,(H,16,17)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=56.1767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.299 g/mol  logS: -1.95113  SlogP: 2.3499  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.145409  Sterimol/B1: 3.73153  Sterimol/B2: 3.79252  Sterimol/B3: 4.12207
  Sterimol/B4: 4.52518  Sterimol/L: 13.2903 
 
 Surface and Volume Properties
  Accessible surface: 439.756  Positive charged surface: 289.048  Negative charged surface: 150.708  Volume: 233.375
  Hydrophobic surface: 317.823  Hydrophilic surface: 121.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02342848
NCID-ZINC01717411