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PUBCHEM-ZINC06155877

 MMsINC code: MMs03567786
Type: Neutral
Formula: C21H24ClNO3
SMILES:   Clc1cc(C(N2CCCC2C(O)=O)c2cc(ccc2)C)c(OCC)cc1
InChI:   InChI=1/C21H24ClNO3/c1-3-26-19-10-9-16(22)13-17(19)20(15-7-4-6-14(2)12-15)23-11-5-8-18(23)21(24)25/h4,6-7,9-10,12-13,18,20H,3,5,8,11H2,1-2H3,(H,24,25)/t18-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.88 g/mol  logS: -5.15825  SlogP: 4.78102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.446789  Sterimol/B1: 2.21712  Sterimol/B2: 2.33153  Sterimol/B3: 8.93764
  Sterimol/B4: 9.5125  Sterimol/L: 12.3246 
 
 Surface and Volume Properties
  Accessible surface: 618.297  Positive charged surface: 386.916  Negative charged surface: 231.381  Volume: 357.375
  Hydrophobic surface: 533.445  Hydrophilic surface: 84.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03567787
PUBCHEM-ZINC06155877