NCID-ZINC05399149

MMsINC code: MMs02459489

• Type: Neutral
• Formula: C₃₀H₁₉Cl₂NO₅
• SMILES: Clc1cc(NC(=O)C(=O)\C(=C(/O)\c2ccccc2-c2ccccc2)\C2OC(=O)c3c2cccc3)ccc1Cl
• InChI: InChI=1/C30H19Cl2NO5/c31-23-15-14-18(16-24(23)32)33-29(36)27(35)25(28-21-12-6-7-13-22(21)30(37)38-28)26(34)20-11-5-4-10-19(20)17-8-2-1-3-9-17/h1-16,28,34H,(H,33,36)/b26-25-/t28-/m0/s1

Potential Energy
Epot(MMFF94)=157.554 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 544.39 g/mol
• logS: -10.0691
• SlogP: 7.1445
• Reactive groups: 1

Topological Properties

• Globularity: 0.297107
• Sterimol/B1: 2.42211
• Sterimol/B2: 3.12854
• Sterimol/B3: 8.52786
• Sterimol/B4: 11.9508
• Sterimol/L: 16.2523

Surface and Volume Properties

• Accessible surface: 754.322
• Positive charged surface: 339.074
• Negative charged surface: 412.729
• Volume: 474.125
• Hydrophobic surface: 637.785
• Hydrophilic surface: 116.537

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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