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NCID-ZINC05430754

 MMsINC code: MMs02460820
Type: Neutral
Formula: C19H24ClNO3
SMILES:   ClC1\C(=N/O)\C2(C(C3C(CC2)c2c(cc(OC)cc2)CC3)C1O)C
InChI:   InChI=1/C19H24ClNO3/c1-19-8-7-13-12-6-4-11(24-2)9-10(12)3-5-14(13)15(19)17(22)16(20)18(19)21-23/h4,6,9,13-17,22-23H,3,5,7-8H2,1-2H3/b21-18+/t13-,14-,15+,16-,17-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.858 g/mol  logS: -4.50573  SlogP: 3.98947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113427  Sterimol/B1: 1.99152  Sterimol/B2: 3.22041  Sterimol/B3: 5.59243
  Sterimol/B4: 6.87065  Sterimol/L: 17.3135 
 
 Surface and Volume Properties
  Accessible surface: 548.637  Positive charged surface: 376.595  Negative charged surface: 172.041  Volume: 323.625
  Hydrophobic surface: 382.836  Hydrophilic surface: 165.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.