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NCID-ZINC01707470

 MMsINC code: MMs02335699
Type: Neutral
Formula: C17H28O2
SMILES:   O=C1CCC(CC1)C(CC)(CC)C1CCC(=O)CC1
InChI:   InChI=1/C17H28O2/c1-3-17(4-2,13-5-9-15(18)10-6-13)14-7-11-16(19)12-8-14/h13-14H,3-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.409 g/mol  logS: -4.24134  SlogP: 4.3114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.348436  Sterimol/B1: 2.35006  Sterimol/B2: 3.14821  Sterimol/B3: 5.03678
  Sterimol/B4: 7.33239  Sterimol/L: 13.2105 
 
 Surface and Volume Properties
  Accessible surface: 460.728  Positive charged surface: 294.27  Negative charged surface: 166.458  Volume: 279.625
  Hydrophobic surface: 334.642  Hydrophilic surface: 126.086
 
 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.