PUBCHEM-ZINC06295305

MMsINC code: MMs03664099

• Type: Neutral
• Formula: C₂₅H₂₁NO₄
• SMILES: Oc1cc(ccc1)C1N(Cc2ccccc2)C(=O)C(=O)C1C(=O)c1ccc(cc1)C
• InChI: InChI=1/C25H21NO4/c1-16-10-12-18(13-11-16)23(28)21-22(19-8-5-9-20(27)14-19)26(25(30)24(21)29)15-17-6-3-2-4-7-17/h2-14,21-22,27H,15H2,1H3/t21-,22+/m1/s1

Potential Energy
Epot(MMFF94)=87.9456 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 399.446 g/mol
• logS: -5.64081
• SlogP: 4.21422
• Reactive groups: 0

Topological Properties

• Globularity: 0.15967
• Sterimol/B1: 4.34142
• Sterimol/B2: 4.47263
• Sterimol/B3: 4.92986
• Sterimol/B4: 8.38037
• Sterimol/L: 15.9175

Surface and Volume Properties

• Accessible surface: 664.802
• Positive charged surface: 357.48
• Negative charged surface: 307.322
• Volume: 382.125
• Hydrophobic surface: 518.292
• Hydrophilic surface: 146.51

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• 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