ENAMINE-ZINC03433086

MMsINC code: MMs01438760

• Type: Neutral
• Formula: C₂₁H₂₂ClNO₄
• SMILES: Clc1ccc(cc1OCC(OCC(=O)NC1CCCc2c1cccc2)=O)C
• InChI: InChI=1/C21H22ClNO4/c1-14-9-10-17(22)19(11-14)26-13-21(25)27-12-20(24)23-18-8-4-6-15-5-2-3-7-16(15)18/h2-3,5,7,9-11,18H,4,6,8,12-13H2,1H3,(H,23,24)/t18-/m1/s1

Potential Energy
Epot(MMFF94)=92.7997 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 387.863 g/mol
• logS: -5.89297
• SlogP: 3.85969
• Reactive groups: 1

Topological Properties

• Globularity: 0.0421058
• Sterimol/B1: 2.24822
• Sterimol/B2: 3.32861
• Sterimol/B3: 6.06747
• Sterimol/B4: 6.43986
• Sterimol/L: 19.7833

Surface and Volume Properties

• Accessible surface: 683.03
• Positive charged surface: 400.333
• Negative charged surface: 282.697
• Volume: 359.75
• Hydrophobic surface: 597.336
• Hydrophilic surface: 85.694

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: 0
• Oprea's lead like rule: 1