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CHEMDIV-ZINC05152849

 MMsINC code: MMs00993456
Type: Neutral
Formula: C27H31NO3
SMILES:   O1CCN(CC1)CC(C(O)(Cc1ccccc1)c1ccc(OC)cc1)c1ccccc1
InChI:   InChI=1/C27H31NO3/c1-30-25-14-12-24(13-15-25)27(29,20-22-8-4-2-5-9-22)26(23-10-6-3-7-11-23)21-28-16-18-31-19-17-28/h2-15,26,29H,16-21H2,1H3/t26-,27+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.549 g/mol  logS: -4.92895  SlogP: 4.55297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209717  Sterimol/B1: 2.14794  Sterimol/B2: 3.48645  Sterimol/B3: 6.84807
  Sterimol/B4: 10.3132  Sterimol/L: 15.1331 
 
 Surface and Volume Properties
  Accessible surface: 675.412  Positive charged surface: 501.257  Negative charged surface: 174.155  Volume: 424.75
  Hydrophobic surface: 638.679  Hydrophilic surface: 36.733
 
 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


MMs00993457
CHEMDIV-ZINC05152849