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PUBCHEM-ZINC05441439

 MMsINC code: MMs03269870
Type: Neutral
Formula: C15H21NO4
SMILES:   OC1c2c(ccc(O)c2)C(N(C1)C)C(OCC(C)C)=O
InChI:   InChI=1/C15H21NO4/c1-9(2)8-20-15(19)14-11-5-4-10(17)6-12(11)13(18)7-16(14)3/h4-6,9,13-14,17-18H,7-8H2,1-3H3/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.336 g/mol  logS: -1.95316  SlogP: 1.8023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725888  Sterimol/B1: 2.52793  Sterimol/B2: 4.32717  Sterimol/B3: 5.64568
  Sterimol/B4: 5.95602  Sterimol/L: 14.0028 
 
 Surface and Volume Properties
  Accessible surface: 506.856  Positive charged surface: 363.64  Negative charged surface: 143.217  Volume: 271.375
  Hydrophobic surface: 348.796  Hydrophilic surface: 158.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.