AURORAFEINCHEMIE-ZINC02122534

MMsINC code: MMs00450854

• Type: Neutral
• Formula: C₂₁H₁₈ClNO₆
• SMILES: Clc1cc2c(OC(=O)C(CC(=O)NC(Cc3ccccc3)C(O)=O)=C2C)cc1O
• InChI: InChI=1/C21H18ClNO6/c1-11-13-8-15(22)17(24)10-18(13)29-21(28)14(11)9-19(25)23-16(20(26)27)7-12-5-3-2-4-6-12/h2-6,8,10,16,24H,7,9H2,1H3,(H,23,25)(H,26,27)/t16-/m0/s1

Potential Energy
Epot(MMFF94)=102.665 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 415.829 g/mol
• logS: -5.36303
• SlogP: 2.94027
• Reactive groups: 0

Topological Properties

• Globularity: 0.0781146
• Sterimol/B1: 2.53562
• Sterimol/B2: 4.05226
• Sterimol/B3: 4.90822
• Sterimol/B4: 7.14505
• Sterimol/L: 17.0667

Surface and Volume Properties

• Accessible surface: 643.888
• Positive charged surface: 331.315
• Negative charged surface: 312.573
• Volume: 364
• Hydrophobic surface: 438.526
• Hydrophilic surface: 205.362

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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