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NCID-ZINC05105833

 MMsINC code: MMs02442075
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+/m1/s1

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Potential Energy
Epot(MMFF94)=34.9678 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: 0.46362  Sterimol/B1: 2.4414  Sterimol/B2: 2.55128  Sterimol/B3: 4.94292
  Sterimol/B4: 6.35398  Sterimol/L: 9.47903 
 
 Surface and Volume Properties
  Accessible surface: 353.917  Positive charged surface: 227.697  Negative charged surface: 126.22  Volume: 177.75
  Hydrophobic surface: 219.653  Hydrophilic surface: 134.264
 
 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


MMs02442076
NCID-ZINC05105833