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VITASM-ZINC04602449

 MMsINC code: MMs03953860
Type: Neutral
Formula: C27H31NO3
SMILES:   O(C)c1cc(OC)ccc1CN1CCC(CC1)C(O)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C27H31NO3/c1-30-25-14-13-21(26(19-25)31-2)20-28-17-15-24(16-18-28)27(29,22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-14,19,24,29H,15-18,20H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.549 g/mol  logS: -5.31906  SlogP: 5.4298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124409  Sterimol/B1: 2.39408  Sterimol/B2: 4.85835  Sterimol/B3: 6.23181
  Sterimol/B4: 6.62181  Sterimol/L: 18.5207 
 
 Surface and Volume Properties
  Accessible surface: 699.307  Positive charged surface: 497.307  Negative charged surface: 201.999  Volume: 426
  Hydrophobic surface: 663.937  Hydrophilic surface: 35.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03953861
VITASM-ZINC04602449