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CHEMBRIDGE-ZINC02883313

 MMsINC code: MMs00734810
Type: Neutral
Formula: C23H31NO3
SMILES:   O1CCN(CC1)CC(C(O)(C(C)C)c1ccc(OC)cc1)c1ccccc1
InChI:   InChI=1/C23H31NO3/c1-18(2)23(25,20-9-11-21(26-3)12-10-20)22(19-7-5-4-6-8-19)17-24-13-15-27-16-14-24/h4-12,18,22,25H,13-17H2,1-3H3/t22-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=190.719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.505 g/mol  logS: -3.83033  SlogP: 3.9663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174677  Sterimol/B1: 2.51134  Sterimol/B2: 3.65097  Sterimol/B3: 4.28518
  Sterimol/B4: 10.1502  Sterimol/L: 15.886 
 
 Surface and Volume Properties
  Accessible surface: 604.682  Positive charged surface: 463.985  Negative charged surface: 140.697  Volume: 377.375
  Hydrophobic surface: 534.981  Hydrophilic surface: 69.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00734811
CHEMBRIDGE-ZINC02883313