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PUBCHEM-ZINC04699754

 MMsINC code: MMs03159629
Type: Neutral
Formula: C21H28ClNO2
SMILES:   Clc1cc(C)c(OCC(=O)NC(C)C23CC4CC(C2)CC(C3)C4)cc1
InChI:   InChI=1/C21H28ClNO2/c1-13-5-18(22)3-4-19(13)25-12-20(24)23-14(2)21-9-15-6-16(10-21)8-17(7-15)11-21/h3-5,14-17H,6-12H2,1-2H3,(H,23,24)/t14-,15-,16+,17-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.0426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.913 g/mol  logS: -6.54752  SlogP: 4.74832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685991  Sterimol/B1: 2.40041  Sterimol/B2: 3.13412  Sterimol/B3: 4.67525
  Sterimol/B4: 6.55442  Sterimol/L: 18.1801 
 
 Surface and Volume Properties
  Accessible surface: 615.153  Positive charged surface: 395.985  Negative charged surface: 219.168  Volume: 352.5
  Hydrophobic surface: 562.447  Hydrophilic surface: 52.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.