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NCID-ZINC01669178

 MMsINC code: MMs02305306
Type: Neutral
Formula: C8H14O4
SMILES:   OC(=O)C(C(CC)C)CC(O)=O
InChI:   InChI=1/C8H14O4/c1-3-5(2)6(8(11)12)4-7(9)10/h5-6H,3-4H2,1-2H3,(H,9,10)(H,11,12)/t5-,6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.1338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.196 g/mol  logS: -1.09349  SlogP: 1.208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10375  Sterimol/B1: 2.67449  Sterimol/B2: 2.71694  Sterimol/B3: 3.15678
  Sterimol/B4: 5.14128  Sterimol/L: 10.7556 
 
 Surface and Volume Properties
  Accessible surface: 359.62  Positive charged surface: 239.575  Negative charged surface: 120.045  Volume: 166.125
  Hydrophobic surface: 160.19  Hydrophilic surface: 199.43
 
 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


MMs02305307
NCID-ZINC01669178