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PUBCHEM-ZINC02922187

 MMsINC code: MMs02960037
Type: Neutral
Formula: C19H29NO4
SMILES:   O(CCC(C)C)c1ccc(cc1)C(=O)CCNC(C(C)C)C(O)=O
InChI:   InChI=1/C19H29NO4/c1-13(2)10-12-24-16-7-5-15(6-8-16)17(21)9-11-20-18(14(3)4)19(22)23/h5-8,13-14,18,20H,9-12H2,1-4H3,(H,22,23)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.444 g/mol  logS: -3.67504  SlogP: 3.3831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289749  Sterimol/B1: 3.38652  Sterimol/B2: 3.72273  Sterimol/B3: 4.24068
  Sterimol/B4: 5.89116  Sterimol/L: 20.6419 
 
 Surface and Volume Properties
  Accessible surface: 659.019  Positive charged surface: 449.792  Negative charged surface: 209.227  Volume: 345.25
  Hydrophobic surface: 455.524  Hydrophilic surface: 203.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: no related molecules available.