PUBCHEM-ZINC05723177

MMsINC code: MMs03359620

• Type: Ionized
• Formula: C₂₅H₂₂NO₄-
• SMILES: O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(C(C)c1ccccc1)C(=O)[O-]
• InChI: InChI=1/C25H23NO4/c1-16(17-9-3-2-4-10-17)23(24(27)28)26-25(29)30-15-22-20-13-7-5-11-18(20)19-12-6-8-14-21(19)22/h2-14,16,22-23H,15H2,1H3,(H,26,29)(H,27,28)/p-1/t16-,23-/m1/s1

Potential Energy
Epot(MMFF94)=83.41 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 400.454 g/mol
• logS: -6.38007
• SlogP: 3.4473
• Reactive groups: 0

Topological Properties

• Globularity: 0.0914612
• Sterimol/B1: 4.4125
• Sterimol/B2: 4.4398
• Sterimol/B3: 4.95097
• Sterimol/B4: 6.16864
• Sterimol/L: 16.6853

Surface and Volume Properties

• Accessible surface: 630.646
• Positive charged surface: 348.597
• Negative charged surface: 271.99
• Volume: 391
• Hydrophobic surface: 495.135
• Hydrophilic surface: 135.511

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 2
• 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