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PUBCHEM-ZINC03744762

 MMsINC code: MMs03067897
Type: Neutral
Formula: C25H27NO4
SMILES:   O(CC)c1ccc(cc1OC)C(N1CCCC1C(O)=O)c1c2c(ccc1)cccc2
InChI:   InChI=1/C25H27NO4/c1-3-30-22-14-13-18(16-23(22)29-2)24(26-15-7-12-21(26)25(27)28)20-11-6-9-17-8-4-5-10-19(17)20/h4-6,8-11,13-14,16,21,24H,3,7,12,15H2,1-2H3,(H,27,28)/t21-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.494 g/mol  logS: -5.8783  SlogP: 4.981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.313037  Sterimol/B1: 3.63772  Sterimol/B2: 5.66953  Sterimol/B3: 6.98389
  Sterimol/B4: 7.17763  Sterimol/L: 14.1437 
 
 Surface and Volume Properties
  Accessible surface: 659.592  Positive charged surface: 454.56  Negative charged surface: 197.266  Volume: 398.125
  Hydrophobic surface: 557.491  Hydrophilic surface: 102.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: no related molecules available.