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PUBCHEM-ZINC03752866

 MMsINC code: MMs03070495
Type: Neutral
Formula: C26H27NO3
SMILES:   O(Cc1ccccc1)c1ccc(cc1)C(N1CCC(CC1)C(O)=O)c1ccccc1
InChI:   InChI=1/C26H27NO3/c28-26(29)23-15-17-27(18-16-23)25(21-9-5-2-6-10-21)22-11-13-24(14-12-22)30-19-20-7-3-1-4-8-20/h1-14,23,25H,15-19H2,(H,28,29)/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.7704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.506 g/mol  logS: -5.14721  SlogP: 5.5135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748861  Sterimol/B1: 4.19582  Sterimol/B2: 4.5893  Sterimol/B3: 5.52056
  Sterimol/B4: 7.59806  Sterimol/L: 19.0517 
 
 Surface and Volume Properties
  Accessible surface: 704.984  Positive charged surface: 441.043  Negative charged surface: 263.941  Volume: 405.5
  Hydrophobic surface: 604.795  Hydrophilic surface: 100.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.