IBS-ZINC04940038

MMsINC code: MMs01908597

• Type: Neutral
• Formula: C₂₅H₁₉NO₅
• SMILES: OC1=C(C(=O)c2ccc(cc2)C)C(N(C1=O)c1cc(ccc1)C(O)=O)c1ccccc1
• InChI: InChI=1/C25H19NO5/c1-15-10-12-17(13-11-15)22(27)20-21(16-6-3-2-4-7-16)26(24(29)23(20)28)19-9-5-8-18(14-19)25(30)31/h2-14,21,28H,1H3,(H,30,31)/t21-/m0/s1

Potential Energy
Epot(MMFF94)=110.259 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 413.429 g/mol
• logS: -6.12978
• SlogP: 4.57162
• Reactive groups: 1

Topological Properties

• Globularity: 0.179658
• Sterimol/B1: 2.48458
• Sterimol/B2: 3.02557
• Sterimol/B3: 7.14552
• Sterimol/B4: 8.60711
• Sterimol/L: 17.7191

Surface and Volume Properties

• Accessible surface: 666.251
• Positive charged surface: 358.259
• Negative charged surface: 307.991
• Volume: 385
• Hydrophobic surface: 466.145
• Hydrophilic surface: 200.106

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1