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PUBCHEM-ZINC00490959

 MMsINC code: MMs02692351
Type: Neutral
Formula: C20H27NO4
SMILES:   O1c2cc(ccc2OC1)C1N(CCC2(O)C1CCCC2)C(=O)CCC
InChI:   InChI=1/C20H27NO4/c1-2-5-18(22)21-11-10-20(23)9-4-3-6-15(20)19(21)14-7-8-16-17(12-14)25-13-24-16/h7-8,12,15,19,23H,2-6,9-11,13H2,1H3/t15-,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.3065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.439 g/mol  logS: -3.59824  SlogP: 3.5056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183801  Sterimol/B1: 3.04159  Sterimol/B2: 3.82674  Sterimol/B3: 3.96914
  Sterimol/B4: 9.60616  Sterimol/L: 14.0274 
 
 Surface and Volume Properties
  Accessible surface: 569.312  Positive charged surface: 423.045  Negative charged surface: 146.267  Volume: 335.125
  Hydrophobic surface: 449.467  Hydrophilic surface: 119.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.