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ASINEX-ZINC00801081

 MMsINC code: MMs00170206
Type: Neutral
Formula: C21H21ClN2O3
SMILES:   Clc1cc(C(NC(=O)CCC)c2ccccc2OC)c(O)c2ncccc12
InChI:   InChI=1/C21H21ClN2O3/c1-3-7-18(25)24-19(14-8-4-5-10-17(14)27-2)15-12-16(22)13-9-6-11-23-20(13)21(15)26/h4-6,8-12,19,26H,3,7H2,1-2H3,(H,24,25)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.0394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.863 g/mol  logS: -5.03452  SlogP: 4.7036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159556  Sterimol/B1: 3.40033  Sterimol/B2: 4.51951  Sterimol/B3: 4.81712
  Sterimol/B4: 9.0904  Sterimol/L: 16.1252 
 
 Surface and Volume Properties
  Accessible surface: 643.466  Positive charged surface: 407.458  Negative charged surface: 231.129  Volume: 359
  Hydrophobic surface: 535.976  Hydrophilic surface: 107.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.