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ACROSORGANICS-ZINC04262214

 MMsINC code: MMs00017329
Type: Neutral
Formula: C10H16O2
SMILES:   O(CC(C)C)C1=CC(=O)CCC1
InChI:   InChI=1/C10H16O2/c1-8(2)7-12-10-5-3-4-9(11)6-10/h6,8H,3-5,7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.6691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.236 g/mol  logS: -1.35932  SlogP: 2.2959  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0680141  Sterimol/B1: 2.90753  Sterimol/B2: 3.33019  Sterimol/B3: 3.44797
  Sterimol/B4: 4.61235  Sterimol/L: 12.2924 
 
 Surface and Volume Properties
  Accessible surface: 392.944  Positive charged surface: 268.51  Negative charged surface: 124.434  Volume: 181.375
  Hydrophobic surface: 301.395  Hydrophilic surface: 91.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.