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PUBCHEM-ZINC05487442

 MMsINC code: MMs03283555
Type: Neutral
Formula: C25H21NO5
SMILES:   O=C1N(C(=O)C2C1C1CC2C=C1)c1ccc(cc1)C(OC(C(=O)c1ccccc1)C)=O
InChI:   InChI=1/C25H21NO5/c1-14(22(27)15-5-3-2-4-6-15)31-25(30)16-9-11-19(12-10-16)26-23(28)20-17-7-8-18(13-17)21(20)24(26)29/h2-12,14,17-18,20-21H,13H2,1H3/t14-,17-,18+,20+,21-/m1/s1

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Potential Energy
Epot(MMFF94)=130.991 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: 0.0364166  Sterimol/B1: 2.3235  Sterimol/B2: 2.70669  Sterimol/B3: 5.36195
  Sterimol/B4: 5.87711  Sterimol/L: 21.9329 
 
 Surface and Volume Properties
  Accessible surface: 680.491  Positive charged surface: 375.141  Negative charged surface: 305.349  Volume: 387.125
  Hydrophobic surface: 502.822  Hydrophilic surface: 177.669
 
 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.