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NCID-ZINC01698640

 MMsINC code: MMs02328927
Type: Neutral
Formula: C21H28ClNO
SMILES:   Clc1ccc(cc1)C(O)(Cc1ccccc1)C(CN(CC)CC)C
InChI:   InChI=1/C21H28ClNO/c1-4-23(5-2)16-17(3)21(24,15-18-9-7-6-8-10-18)19-11-13-20(22)14-12-19/h6-14,17,24H,4-5,15-16H2,1-3H3/t17-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.9081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.914 g/mol  logS: -4.67541  SlogP: 5.05967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163281  Sterimol/B1: 2.31571  Sterimol/B2: 4.04908  Sterimol/B3: 5.64622
  Sterimol/B4: 7.84718  Sterimol/L: 14.3968 
 
 Surface and Volume Properties
  Accessible surface: 600.12  Positive charged surface: 359.426  Negative charged surface: 240.694  Volume: 359.5
  Hydrophobic surface: 524.874  Hydrophilic surface: 75.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02328928
NCID-ZINC01698640