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ENAMINE-ZINC03226963

 MMsINC code: MMs01316704
Type: Neutral
Formula: C25H27NO3
SMILES:   O1CCN(CC1)C/1=CCCC\C\1=C\C(OC(=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H27NO3/c27-25(21-11-5-2-6-12-21)29-24(20-9-3-1-4-10-20)19-22-13-7-8-14-23(22)26-15-17-28-18-16-26/h1-6,9-12,14,19,24H,7-8,13,15-18H2/b22-19-/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=212.375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.495 g/mol  logS: -5.23856  SlogP: 5.0066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.37331  Sterimol/B1: 2.55416  Sterimol/B2: 4.16471  Sterimol/B3: 6.02124
  Sterimol/B4: 9.96138  Sterimol/L: 14.6201 
 
 Surface and Volume Properties
  Accessible surface: 643.123  Positive charged surface: 430.708  Negative charged surface: 212.415  Volume: 389.25
  Hydrophobic surface: 607.095  Hydrophilic surface: 36.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.