CHEMBRIDGE-ZINC02827036

MMsINC code: MMs00721342

• Type: Neutral
• Formula: C₂₇H₂₄N₂O₆
• SMILES: O1c2cc(ccc2OC1)\C=C(/NC(=O)c1ccc(cc1)C)\C(=O)NC(Cc1ccccc1)C(O)=O
• InChI: InChI=1/C27H24N2O6/c1-17-7-10-20(11-8-17)25(30)28-21(14-19-9-12-23-24(15-19)35-16-34-23)26(31)29-22(27(32)33)13-18-5-3-2-4-6-18/h2-12,14-15,22H,13,16H2,1H3,(H,28,30)(H,29,31)(H,32,33)/b21-14+/t22-/m0/s1

Potential Energy
Epot(MMFF94)=151.146 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 472.497 g/mol
• logS: -6.29708
• SlogP: 3.30669
• Reactive groups: 0

Topological Properties

• Globularity: 0.074233
• Sterimol/B1: 4.08586
• Sterimol/B2: 4.25903
• Sterimol/B3: 4.97146
• Sterimol/B4: 7.42167
• Sterimol/L: 19.0901

Surface and Volume Properties

• Accessible surface: 678.374
• Positive charged surface: 426.219
• Negative charged surface: 252.154
• Volume: 438.375
• Hydrophobic surface: 521.177
• Hydrophilic surface: 157.197

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• 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: 1