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ENAMINE-ZINC07239085

 MMsINC code: MMs01724718
Type: Neutral
Formula: C23H24ClNO4
SMILES:   Clc1ccc(cc1)C(=O)CCC(OC(C(=O)NC1CCCc2c1cccc2)C)=O
InChI:   InChI=1/C23H24ClNO4/c1-15(23(28)25-20-8-4-6-16-5-2-3-7-19(16)20)29-22(27)14-13-21(26)17-9-11-18(24)12-10-17/h2-3,5,7,9-12,15,20H,4,6,8,13-14H2,1H3,(H,25,28)/t15-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.901 g/mol  logS: -5.76463  SlogP: 4.52387  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.036475  Sterimol/B1: 1.98424  Sterimol/B2: 3.8406  Sterimol/B3: 4.27952
  Sterimol/B4: 9.0745  Sterimol/L: 21.8665 
 
 Surface and Volume Properties
  Accessible surface: 715.017  Positive charged surface: 397.658  Negative charged surface: 317.359  Volume: 390.125
  Hydrophobic surface: 600.948  Hydrophilic surface: 114.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.