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PUBCHEM-ZINC05763998

 MMsINC code: MMs03377392
Type: Neutral
Formula: C16H29NO3
SMILES:   OC(CCC(=O)N(CC1C2CC(CC2)C1C)CCO)C
InChI:   InChI=1/C16H29NO3/c1-11(19)3-6-16(20)17(7-8-18)10-15-12(2)13-4-5-14(15)9-13/h11-15,18-19H,3-10H2,1-2H3/t11-,12-,13-,14+,15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.412 g/mol  logS: -2.76571  SlogP: 1.6505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112154  Sterimol/B1: 2.35148  Sterimol/B2: 4.8464  Sterimol/B3: 4.9044
  Sterimol/B4: 5.36044  Sterimol/L: 14.6283 
 
 Surface and Volume Properties
  Accessible surface: 534.012  Positive charged surface: 427.563  Negative charged surface: 106.448  Volume: 294.25
  Hydrophobic surface: 401.393  Hydrophilic surface: 132.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.