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NCID-ZINC05105835

 MMsINC code: MMs02442077
Type: Neutral
Formula: C10H14O3
SMILES:   OC(=O)C1CC=CCC1(C(=O)C)C
InChI:   InChI=1/C10H14O3/c1-7(11)10(2)6-4-3-5-8(10)9(12)13/h3-4,8H,5-6H2,1-2H3,(H,12,13)/t8-,10+/m0/s1

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Potential Energy
Epot(MMFF94)=35.1835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.219 g/mol  logS: -0.05832  SlogP: 1.6325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.463761  Sterimol/B1: 2.44109  Sterimol/B2: 2.55037  Sterimol/B3: 4.94027
  Sterimol/B4: 6.36054  Sterimol/L: 9.4687 
 
 Surface and Volume Properties
  Accessible surface: 354.631  Positive charged surface: 228.39  Negative charged surface: 126.242  Volume: 178
  Hydrophobic surface: 219.933  Hydrophilic surface: 134.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02442078
NCID-ZINC05105835