PEPTECH-ZINC02385965

MMsINC code: MMs02616437

• Type: Ionized
• Formula: C₂₉H₂₄NO₄-
• SMILES: O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(Cc1cc2c(cc1)cccc2)CC(=O)[O-]
• InChI: InChI=1/C29H25NO4/c31-28(32)17-22(16-19-13-14-20-7-1-2-8-21(20)15-19)30-29(33)34-18-27-25-11-5-3-9-23(25)24-10-4-6-12-26(24)27/h1-15,22,27H,16-18H2,(H,30,33)(H,31,32)/p-1/t22-/m0/s1

Potential Energy
Epot(MMFF94)=73.1914 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 450.514 g/mol
• logS: -7.9381
• SlogP: 4.42957
• Reactive groups: 0

Topological Properties

• Globularity: 0.0944697
• Sterimol/B1: 2.48072
• Sterimol/B2: 3.52825
• Sterimol/B3: 4.66073
• Sterimol/B4: 11.899
• Sterimol/L: 16.6498

Surface and Volume Properties

• Accessible surface: 763.86
• Positive charged surface: 390.631
• Negative charged surface: 353.718
• Volume: 441.125
• Hydrophobic surface: 639.321
• Hydrophilic surface: 124.539

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 2
• 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: 0