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AURORAFEINCHEMIE-ZINC03956772

 MMsINC code: MMs00458513
Type: Neutral
Formula: C25H24N2O7
SMILES:   O1C(COC(=O)c2ccc(cc2)C)C(OC(=O)c2ccc(cc2)C)CC1N1C=CC(=O)NC1=
O
InChI:   InChI=1/C25H24N2O7/c1-15-3-7-17(8-4-15)23(29)32-14-20-19(34-24(30)18-9-5-16(2)6-10-18)13-22(33-20)27-12-11-21(28)26-25(27)31/h3-12,19-20,22H,13-14H2,1-2H3,(H,26,28,31)/t19-,20+,22+/m0/s1

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Potential Energy
Epot(MMFF94)=77.8734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.474 g/mol  logS: -5.98102  SlogP: 2.86634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0823271  Sterimol/B1: 2.97002  Sterimol/B2: 3.10037  Sterimol/B3: 5.00154
  Sterimol/B4: 12.7493  Sterimol/L: 20.2669 
 
 Surface and Volume Properties
  Accessible surface: 788.963  Positive charged surface: 452.464  Negative charged surface: 336.499  Volume: 426.5
  Hydrophobic surface: 604.371  Hydrophilic surface: 184.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.