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PUBCHEM-ZINC00971921

 MMsINC code: MMs02746785
Type: Neutral
Formula: C25H21NO5
SMILES:   O=C1N(C(=O)C2C1C1CC2C=C1)c1cc(ccc1)C(OC(C(=O)c1ccccc1)C)=O
InChI:   InChI=1/C25H21NO5/c1-14(22(27)15-6-3-2-4-7-15)31-25(30)18-8-5-9-19(13-18)26-23(28)20-16-10-11-17(12-16)21(20)24(26)29/h2-11,13-14,16-17,20-21H,12H2,1H3/t14-,16-,17+,20+,21-/m1/s1

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Potential Energy
Epot(MMFF94)=127.878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.445 g/mol  logS: -5.16996  SlogP: 3.4263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441623  Sterimol/B1: 2.09757  Sterimol/B2: 4.89087  Sterimol/B3: 4.91934
  Sterimol/B4: 5.90012  Sterimol/L: 21.0682 
 
 Surface and Volume Properties
  Accessible surface: 687.175  Positive charged surface: 378.771  Negative charged surface: 308.404  Volume: 388
  Hydrophobic surface: 507.692  Hydrophilic surface: 179.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.