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PUBCHEM-ZINC02001829

 MMsINC code: MMs02843873
Type: Neutral
Formula: C18H18ClNO2
SMILES:   Clc1ccc(cc1)CC1N=Cc2cc(OC)c(OC)cc2C1
InChI:   InChI=1/C18H18ClNO2/c1-21-17-9-13-8-16(7-12-3-5-15(19)6-4-12)20-11-14(13)10-18(17)22-2/h3-6,9-11,16H,7-8H2,1-2H3/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.3291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.8 g/mol  logS: -4.33405  SlogP: 3.94344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063255  Sterimol/B1: 1.969  Sterimol/B2: 3.44482  Sterimol/B3: 3.86951
  Sterimol/B4: 7.57103  Sterimol/L: 16.4493 
 
 Surface and Volume Properties
  Accessible surface: 574.233  Positive charged surface: 387.378  Negative charged surface: 186.854  Volume: 304.625
  Hydrophobic surface: 531.246  Hydrophilic surface: 42.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.