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PUBCHEM-ZINC02922100

 MMsINC code: MMs02959995
Type: Neutral
Formula: C16H23NO4
SMILES:   O(CC)c1ccc(cc1)C(=O)CCNC(C(C)C)C(O)=O
InChI:   InChI=1/C16H23NO4/c1-4-21-13-7-5-12(6-8-13)14(18)9-10-17-15(11(2)3)16(19)20/h5-8,11,15,17H,4,9-10H2,1-3H3,(H,19,20)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.0845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.363 g/mol  logS: -2.44283  SlogP: 2.3569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367284  Sterimol/B1: 3.27554  Sterimol/B2: 3.50265  Sterimol/B3: 3.88753
  Sterimol/B4: 5.34318  Sterimol/L: 18.6666 
 
 Surface and Volume Properties
  Accessible surface: 576.882  Positive charged surface: 383.098  Negative charged surface: 193.784  Volume: 292.75
  Hydrophobic surface: 390.879  Hydrophilic surface: 186.003
 
 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.