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PUBCHEM-ZINC05833130

 MMsINC code: MMs03406571
Type: Neutral
Formula: C10H18O2
SMILES:   OC(=O)CCC(CC\C=C\C)C
InChI:   InChI=1/C10H18O2/c1-3-4-5-6-9(2)7-8-10(11)12/h3-4,9H,5-8H2,1-2H3,(H,11,12)/b4-3+/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.8778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.252 g/mol  logS: -2.86463  SlogP: 2.8436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561894  Sterimol/B1: 2.80663  Sterimol/B2: 2.90548  Sterimol/B3: 3.07777
  Sterimol/B4: 4.71318  Sterimol/L: 15.0225 
 
 Surface and Volume Properties
  Accessible surface: 418.654  Positive charged surface: 287.507  Negative charged surface: 131.147  Volume: 193
  Hydrophobic surface: 276.769  Hydrophilic surface: 141.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03406572
PUBCHEM-ZINC05833130