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PUBCHEM-ZINC02841285

 MMsINC code: MMs02935358
Type: Neutral
Formula: C24H21NO2
SMILES:   Oc1cc(O)ccc1-c1nc2c(c3c1CC(CC3)C)c1c(cc2)cccc1
InChI:   InChI=1/C24H21NO2/c1-14-6-9-18-20(12-14)24(19-10-8-16(26)13-22(19)27)25-21-11-7-15-4-2-3-5-17(15)23(18)21/h2-5,7-8,10-11,13-14,26-27H,6,9,12H2,1H3/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=132.463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.437 g/mol  logS: -7.60059  SlogP: 5.59094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595157  Sterimol/B1: 2.41578  Sterimol/B2: 3.45592  Sterimol/B3: 3.68592
  Sterimol/B4: 9.47495  Sterimol/L: 16.8717 
 
 Surface and Volume Properties
  Accessible surface: 590.715  Positive charged surface: 361.711  Negative charged surface: 212.575  Volume: 345.375
  Hydrophobic surface: 465.944  Hydrophilic surface: 124.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.