SIAL-ZINC05273899

MMsINC code: MMs03927343

• Type: Neutral
• Formula: C₂₈H₃₁N₃O₇
• SMILES: Oc1ccc(cc1)CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(OC)=O
• InChI: InChI=1/C28H31N3O7/c1-38-28(37)25(16-19-6-12-22(34)13-7-19)31-27(36)24(15-18-4-10-21(33)11-5-18)30-26(35)23(29)14-17-2-8-20(32)9-3-17/h2-13,23-25,32-34H,14-16,29H2,1H3,(H,30,35)(H,31,36)/t23-,24+,25-/m1/s1

Potential Energy
Epot(MMFF94)=155.667 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 521.57 g/mol
• logS: -4.43747
• SlogP: 1.30111
• Reactive groups: 0

Topological Properties

• Globularity: 0.174085
• Sterimol/B1: 2.16606
• Sterimol/B2: 2.46469
• Sterimol/B3: 8.17003
• Sterimol/B4: 11.437
• Sterimol/L: 17.9362

Surface and Volume Properties

• Accessible surface: 823.563
• Positive charged surface: 522.129
• Negative charged surface: 301.433
• Volume: 484.5
• Hydrophobic surface: 542.761
• Hydrophilic surface: 280.802

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0