IBS-ZINC02395620

MMsINC code: MMs01850147

• Type: Neutral
• Formula: C₂₇H₂₈ClNO₆
• SMILES: Clc1cc2C3=C(CCCC3)C(Oc2cc1OC(=O)C(NC(OCc1ccccc1)=O)CCCC)=O
• InChI: InChI=1/C27H28ClNO6/c1-2-3-13-22(29-27(32)33-16-17-9-5-4-6-10-17)26(31)35-24-15-23-20(14-21(24)28)18-11-7-8-12-19(18)25(30)34-23/h4-6,9-10,14-15,22H,2-3,7-8,11-13,16H2,1H3,(H,29,32)/t22-/m1/s1

Potential Energy
Epot(MMFF94)=92.5194 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 497.975 g/mol
• logS: -8.70391
• SlogP: 6.2436
• Reactive groups: 0

Topological Properties

• Globularity: 0.0486387
• Sterimol/B1: 2.43718
• Sterimol/B2: 4.10092
• Sterimol/B3: 4.70909
• Sterimol/B4: 11.7339
• Sterimol/L: 21.3239

Surface and Volume Properties

• Accessible surface: 816.329
• Positive charged surface: 497.951
• Negative charged surface: 318.378
• Volume: 461
• Hydrophobic surface: 656.964
• Hydrophilic surface: 159.365

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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: 1
• Oprea's lead like rule: 0