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NCID-ZINC01868395

 MMsINC code: MMs02375566
Type: Neutral
Formula: C10H18O2
SMILES:   O=C(C(C=O)C)CCC(CC)C
InChI:   InChI=1/C10H18O2/c1-4-8(2)5-6-10(12)9(3)7-11/h7-9H,4-6H2,1-3H3/t8-,9+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.8618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.252 g/mol  logS: -2.30814  SlogP: 2.2168  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0696818  Sterimol/B1: 2.71182  Sterimol/B2: 3.10514  Sterimol/B3: 3.21422
  Sterimol/B4: 3.74193  Sterimol/L: 13.2095 
 
 Surface and Volume Properties
  Accessible surface: 409.367  Positive charged surface: 278.623  Negative charged surface: 130.744  Volume: 190.625
  Hydrophobic surface: 265.461  Hydrophilic surface: 143.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02375567
NCID-ZINC01868395


MMs02375569
NCID-ZINC01868395


MMs02375570
NCID-ZINC01868395


MMs02375568
NCID-ZINC01868395