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NCID-ZINC04972434

 MMsINC code: MMs02421152
Type: Neutral
Formula: C10H14O4
SMILES:   OC(=O)CC1CC=CCC1CC(O)=O
InChI:   InChI=1/C10H14O4/c11-9(12)5-7-3-1-2-4-8(7)6-10(13)14/h1-2,7-8H,3-6H2,(H,11,12)(H,13,14)/t7-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=18.1395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.218 g/mol  logS: -0.54412  SlogP: 1.5182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102879  Sterimol/B1: 2.55912  Sterimol/B2: 3.43544  Sterimol/B3: 3.68157
  Sterimol/B4: 5.35967  Sterimol/L: 11.6631 
 
 Surface and Volume Properties
  Accessible surface: 387.132  Positive charged surface: 251.29  Negative charged surface: 135.842  Volume: 184.875
  Hydrophobic surface: 172.779  Hydrophilic surface: 214.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02421153
NCID-ZINC04972434