PUBCHEM-ZINC06294837

MMsINC code: MMs03663340

• Type: Neutral
• Formula: C₂₅H₂₁NO₅
• SMILES: O(C)c1ccc(cc1)C(=O)C=1C(N(Cc2ccccc2)C(=O)C=1O)c1cc(O)ccc1
• InChI: InChI=1/C25H21NO5/c1-31-20-12-10-17(11-13-20)23(28)21-22(18-8-5-9-19(27)14-18)26(25(30)24(21)29)15-16-6-3-2-4-7-16/h2-14,22,27,29H,15H2,1H3/t22-/m1/s1

Potential Energy
Epot(MMFF94)=109.743 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 415.445 g/mol
• logS: -5.31893
• SlogP: 4.5412
• Reactive groups: 1

Topological Properties

• Globularity: 0.139792
• Sterimol/B1: 2.16837
• Sterimol/B2: 5.42972
• Sterimol/B3: 6.02472
• Sterimol/B4: 6.56405
• Sterimol/L: 17.4418

Surface and Volume Properties

• Accessible surface: 641.772
• Positive charged surface: 403.522
• Negative charged surface: 238.25
• Volume: 388
• Hydrophobic surface: 468.126
• Hydrophilic surface: 173.646

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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