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CHEMDIV-ZINC05153083

 MMsINC code: MMs00993512
Type: Neutral
Formula: C23H31NO2
SMILES:   O1CCN(CC1)CC(C(O)(CC(C)C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C23H31NO2/c1-19(2)17-23(25,21-11-7-4-8-12-21)22(20-9-5-3-6-10-20)18-24-13-15-26-16-14-24/h3-12,19,22,25H,13-18H2,1-2H3/t22-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=191.128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.506 g/mol  logS: -4.60862  SlogP: 4.3478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226116  Sterimol/B1: 2.48905  Sterimol/B2: 5.10321  Sterimol/B3: 5.55377
  Sterimol/B4: 9.10892  Sterimol/L: 13.4114 
 
 Surface and Volume Properties
  Accessible surface: 585.005  Positive charged surface: 434.591  Negative charged surface: 150.414  Volume: 371
  Hydrophobic surface: 529.815  Hydrophilic surface: 55.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00993513
CHEMDIV-ZINC05153083