SIAL-ZINC05273909

MMsINC code: MMs03927351

• Type: Neutral
• Formula: C₂₇H₂₉N₃O₇
• SMILES: Oc1ccc(cc1)CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(O)=O
• InChI: InChI=1/C27H29N3O7/c28-22(13-16-1-7-19(31)8-2-16)25(34)29-23(14-17-3-9-20(32)10-4-17)26(35)30-24(27(36)37)15-18-5-11-21(33)12-6-18/h1-12,22-24,31-33H,13-15,28H2,(H,29,34)(H,30,35)(H,36,37)/t22-,23+,24-/m0/s1

Potential Energy
Epot(MMFF94)=146.841 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 507.543 g/mol
• logS: -4.02514
• SlogP: 1.21271
• Reactive groups: 0

Topological Properties

• Globularity: 0.156007
• Sterimol/B1: 5.00082
• Sterimol/B2: 5.55763
• Sterimol/B3: 5.8248
• Sterimol/B4: 7.68993
• Sterimol/L: 17.9428

Surface and Volume Properties

• Accessible surface: 777.74
• Positive charged surface: 462.205
• Negative charged surface: 315.535
• Volume: 470.625
• Hydrophobic surface: 444.353
• Hydrophilic surface: 333.387

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• 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