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PUBCHEM-ZINC03749798

 MMsINC code: MMs03069752
Type: Neutral
Formula: C21H24ClNO3
SMILES:   Clc1cc(CN2CC(CCC2)C(O)=O)c(OCc2ccccc2)cc1C
InChI:   InChI=1/C21H24ClNO3/c1-15-10-20(26-14-16-6-3-2-4-7-16)18(11-19(15)22)13-23-9-5-8-17(12-23)21(24)25/h2-4,6-7,10-11,17H,5,8-9,12-14H2,1H3,(H,24,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.9196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.88 g/mol  logS: -4.27407  SlogP: 5.05682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145828  Sterimol/B1: 2.83199  Sterimol/B2: 4.35435  Sterimol/B3: 4.47084
  Sterimol/B4: 10.4445  Sterimol/L: 15.0864 
 
 Surface and Volume Properties
  Accessible surface: 639.446  Positive charged surface: 389.103  Negative charged surface: 250.343  Volume: 361.25
  Hydrophobic surface: 539.714  Hydrophilic surface: 99.732
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.