NCID-ZINC05014874

MMsINC code: MMs02428466

• Type: Neutral
• Formula: C₂₈H₃₃N₃O₇
• SMILES: O=C1N(C(C(C)C)C(=O)NC(CCCNC(OCc2ccccc2)=O)C(OCC)=O)C(=O)c2c1cccc2
• InChI: InChI=1/C28H33N3O7/c1-4-37-27(35)22(15-10-16-29-28(36)38-17-19-11-6-5-7-12-19)30-24(32)23(18(2)3)31-25(33)20-13-8-9-14-21(20)26(31)34/h5-9,11-14,18,22-23H,4,10,15-17H2,1-3H3,(H,29,36)(H,30,32)/t22-,23-/m0/s1

Potential Energy
Epot(MMFF94)=77.5962 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 523.586 g/mol
• logS: -5.99426
• SlogP: 3.3281
• Reactive groups: 0

Topological Properties

• Globularity: 0.0964752
• Sterimol/B1: 2.28205
• Sterimol/B2: 2.68161
• Sterimol/B3: 6.86404
• Sterimol/B4: 15.0711
• Sterimol/L: 19.7421

Surface and Volume Properties

• Accessible surface: 898.899
• Positive charged surface: 565.257
• Negative charged surface: 333.642
• Volume: 500.75
• Hydrophobic surface: 670.082
• Hydrophilic surface: 228.817

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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: 1
• Oprea's lead like rule: 0