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COMGENEX-ZINC06734527

 MMsINC code: MMs01197198
Type: Neutral
Formula: C25H26ClNO3
SMILES:   Clc1cc(ccc1)CN1C(C)=C(C(OCC=C)=O)C(CC1=O)c1cc(ccc1C)C
InChI:   InChI=1/C25H26ClNO3/c1-5-11-30-25(29)24-18(4)27(15-19-7-6-8-20(26)13-19)23(28)14-22(24)21-12-16(2)9-10-17(21)3/h5-10,12-13,22H,1,11,14-15H2,2-4H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.94 g/mol  logS: -6.33456  SlogP: 5.74254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182592  Sterimol/B1: 3.37996  Sterimol/B2: 4.18159  Sterimol/B3: 5.37853
  Sterimol/B4: 7.69203  Sterimol/L: 17.2089 
 
 Surface and Volume Properties
  Accessible surface: 623.856  Positive charged surface: 346.248  Negative charged surface: 277.608  Volume: 407.625
  Hydrophobic surface: 510.943  Hydrophilic surface: 112.913
 
 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.