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PUBCHEM-ZINC00526238

 MMsINC code: MMs02699804
Type: Neutral
Formula: C21H21NO2
SMILES:   O1C2Cn3c(C1(OC2)c1ccc(cc1)C)c(c1cc(ccc13)C)C
InChI:   InChI=1/C21H21NO2/c1-13-4-7-16(8-5-13)21-20-15(3)18-10-14(2)6-9-19(18)22(20)11-17(24-21)12-23-21/h4-10,17H,11-12H2,1-3H3/t17-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.404 g/mol  logS: -5.2104  SlogP: 4.77456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0942682  Sterimol/B1: 3.07271  Sterimol/B2: 3.42006  Sterimol/B3: 4.05454
  Sterimol/B4: 7.86416  Sterimol/L: 15.5464 
 
 Surface and Volume Properties
  Accessible surface: 547.531  Positive charged surface: 360.174  Negative charged surface: 182.105  Volume: 319.75
  Hydrophobic surface: 526.917  Hydrophilic surface: 20.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.