NCID-ZINC04879672

MMsINC code: MMs02411970

• Type: Neutral
• Formula: C₂₀H₂₂ClNO₇
• SMILES: ClCCCC(=O)NC1C(C(C(OC)=O)C(=O)C(C(OC)=O)=C1O)c1ccccc1
• InChI: InChI=1/C20H22ClNO7/c1-28-19(26)14-13(11-7-4-3-5-8-11)16(22-12(23)9-6-10-21)18(25)15(17(14)24)20(27)29-2/h3-5,7-8,13-14,16,25H,6,9-10H2,1-2H3,(H,22,23)/t13-,14+,16+/m1/s1

Potential Energy
Epot(MMFF94)=87.7732 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 423.849 g/mol
• logS: -3.55851
• SlogP: 1.631
• Reactive groups: 1

Topological Properties

• Globularity: 0.185732
• Sterimol/B1: 1.99463
• Sterimol/B2: 4.85031
• Sterimol/B3: 7.07054
• Sterimol/B4: 7.52805
• Sterimol/L: 16.4817

Surface and Volume Properties

• Accessible surface: 674.426
• Positive charged surface: 442.905
• Negative charged surface: 231.521
• Volume: 376.625
• Hydrophobic surface: 468.734
• Hydrophilic surface: 205.692

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1