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NCID-ZINC01583296

 MMsINC code: MMs02240174
Type: Neutral
Formula: C9H14O3
SMILES:   OC(=O)\C=C(\C(C(=O)C)(C)C)/C
InChI:   InChI=1/C9H14O3/c1-6(5-8(11)12)9(3,4)7(2)10/h5H,1-4H3,(H,11,12)/b6-5-

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Potential Energy
Epot(MMFF94)=83.4455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.208 g/mol  logS: -1.04677  SlogP: 1.6325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.329027  Sterimol/B1: 2.02623  Sterimol/B2: 3.16756  Sterimol/B3: 4.30603
  Sterimol/B4: 6.75398  Sterimol/L: 9.07574 
 
 Surface and Volume Properties
  Accessible surface: 352.632  Positive charged surface: 220.139  Negative charged surface: 132.493  Volume: 169
  Hydrophobic surface: 227.871  Hydrophilic surface: 124.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.