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CHEMBLOCK-ZINC04523750

 MMsINC code: MMs00554867
Type: Neutral
Formula: C18H21ClN2O2
SMILES:   Clc1ccc(cc1)/C(=N\OC(=O)C12CC3CC(C1)CC(C2)C3)/N
InChI:   InChI=1/C18H21ClN2O2/c19-15-3-1-14(2-4-15)16(20)21-23-17(22)18-8-11-5-12(9-18)7-13(6-11)10-18/h1-4,11-13H,5-10H2,(H2,20,21)/t11-,12+,13-,18-

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Potential Energy
Epot(MMFF94)=94.3497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.831 g/mol  logS: -6.29249  SlogP: 3.7199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609413  Sterimol/B1: 2.90506  Sterimol/B2: 3.62385  Sterimol/B3: 3.62543
  Sterimol/B4: 5.25647  Sterimol/L: 17.4545 
 
 Surface and Volume Properties
  Accessible surface: 551.981  Positive charged surface: 337.404  Negative charged surface: 214.577  Volume: 307.5
  Hydrophobic surface: 466.108  Hydrophilic surface: 85.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.