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CHEMDIV-ZINC02907819

 MMsINC code: MMs00888806
Type: Neutral
Formula: C23H31NO2
SMILES:   O1CCN(CC1)CC(C(O)(CC)c1ccc(cc1)CC)c1ccccc1
InChI:   InChI=1/C23H31NO2/c1-3-19-10-12-21(13-11-19)23(25,4-2)22(20-8-6-5-7-9-20)18-24-14-16-26-17-15-24/h5-13,22,25H,3-4,14-18H2,1-2H3/t22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.506 g/mol  logS: -4.56732  SlogP: 4.27407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159885  Sterimol/B1: 3.46592  Sterimol/B2: 5.77726  Sterimol/B3: 5.87649
  Sterimol/B4: 6.22775  Sterimol/L: 16.8054 
 
 Surface and Volume Properties
  Accessible surface: 607.074  Positive charged surface: 445.944  Negative charged surface: 161.13  Volume: 372.375
  Hydrophobic surface: 532.42  Hydrophilic surface: 74.654
 
 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


MMs00888807
CHEMDIV-ZINC02907819