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CHEMBLOCK-ZINC02545790

 MMsINC code: MMs00532897
Type: Neutral
Formula: C9H12O4
SMILES:   O(C(C#C)(C)C)C(=O)CCC(O)=O
InChI:   InChI=1/C9H12O4/c1-4-9(2,3)13-8(12)6-5-7(10)11/h1H,5-6H2,2-3H3,(H,10,11)

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Potential Energy
Epot(MMFF94)=13.5623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.191 g/mol  logS: -1.33146  SlogP: 0.806208  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0961088  Sterimol/B1: 2.19592  Sterimol/B2: 2.37459  Sterimol/B3: 4.7696
  Sterimol/B4: 4.87464  Sterimol/L: 13.7384 
 
 Surface and Volume Properties
  Accessible surface: 402.57  Positive charged surface: 228.998  Negative charged surface: 173.571  Volume: 178.625
  Hydrophobic surface: 243.233  Hydrophilic surface: 159.337
 
 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


MMs00532898
CHEMBLOCK-ZINC02545790