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ENAMINE-ZINC03446782

 MMsINC code: MMs01447971
Type: Neutral
Formula: C21H28ClNO3
SMILES:   Clc1ccc(cc1)C1(CCCC1)C(OCC(=O)NC1CCCCC1C)=O
InChI:   InChI=1/C21H28ClNO3/c1-15-6-2-3-7-18(15)23-19(24)14-26-20(25)21(12-4-5-13-21)16-8-10-17(22)11-9-16/h8-11,15,18H,2-7,12-14H2,1H3,(H,23,24)/t15-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.1393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.912 g/mol  logS: -5.73979  SlogP: 4.3899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0647771  Sterimol/B1: 2.51133  Sterimol/B2: 2.63999  Sterimol/B3: 4.6255
  Sterimol/B4: 9.57371  Sterimol/L: 15.717 
 
 Surface and Volume Properties
  Accessible surface: 652.013  Positive charged surface: 404.666  Negative charged surface: 247.348  Volume: 367.25
  Hydrophobic surface: 581.31  Hydrophilic surface: 70.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.