ENAMINE-ZINC04926658

MMsINC code: MMs01565376

• Type: Neutral
• Formula: C₁₉H₂₅ClO₅
• SMILES: Clc1cc(C(OCC(OC2CC(CCC2C(C)C)C)=O)=O)c(O)cc1
• InChI: InChI=1/C19H25ClO5/c1-11(2)14-6-4-12(3)8-17(14)25-18(22)10-24-19(23)15-9-13(20)5-7-16(15)21/h5,7,9,11-12,14,17,21H,4,6,8,10H2,1-3H3/t12-,14-,17-/m1/s1

Potential Energy
Epot(MMFF94)=94.3973 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 368.857 g/mol
• logS: -5.76569
• SlogP: 4.2064
• Reactive groups: 1

Topological Properties

• Globularity: 0.0993476
• Sterimol/B1: 2.35946
• Sterimol/B2: 3.87022
• Sterimol/B3: 5.72967
• Sterimol/B4: 7.87442
• Sterimol/L: 16.6128

Surface and Volume Properties

• Accessible surface: 619.237
• Positive charged surface: 373.786
• Negative charged surface: 245.451
• Volume: 345
• Hydrophobic surface: 472.123
• Hydrophilic surface: 147.114

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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