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PUBCHEM-ZINC06174883

 MMsINC code: MMs03580937
Type: Neutral
Formula: C25H27NO4
SMILES:   O(C)c1cccc(OC)c1C(N1CCCCC1C(O)=O)c1c2c(ccc1)cccc2
InChI:   InChI=1/C25H27NO4/c1-29-21-14-8-15-22(30-2)23(21)24(26-16-6-5-13-20(26)25(27)28)19-12-7-10-17-9-3-4-11-18(17)19/h3-4,7-12,14-15,20,24H,5-6,13,16H2,1-2H3,(H,27,28)/t20-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.494 g/mol  logS: -5.75286  SlogP: 4.981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.536207  Sterimol/B1: 2.15119  Sterimol/B2: 5.61799  Sterimol/B3: 5.78979
  Sterimol/B4: 8.21214  Sterimol/L: 13.6351 
 
 Surface and Volume Properties
  Accessible surface: 617.679  Positive charged surface: 437.234  Negative charged surface: 175.158  Volume: 390.75
  Hydrophobic surface: 562.108  Hydrophilic surface: 55.571
 
 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.