ENAMINE-ZINC03896877

MMsINC code: MMs01530124

• Type: Neutral
• Formula: C₁₉H₂₁ClNO₃-
• SMILES: Clc1cc(\C=N\C(C(=O)[O-])C23CC4CC(C2)CC(C3)C4)c(O)cc1
• InChI: InChI=1/C19H22ClNO3/c20-15-1-2-16(22)14(6-15)10-21-17(18(23)24)19-7-11-3-12(8-19)5-13(4-11)9-19/h1-2,6,10-13,17,22H,3-5,7-9H2,(H,23,24)/p-1/b21-10+/t11-,12+,13-,17-,19-/m0/s1

Potential Energy
Epot(MMFF94)=75.8416 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 346.834 g/mol
• logS: -5.83211
• SlogP: 2.7994
• Reactive groups: 0

Topological Properties

• Globularity: 0.116648
• Sterimol/B1: 3.01042
• Sterimol/B2: 3.92685
• Sterimol/B3: 4.04117
• Sterimol/B4: 6.56474
• Sterimol/L: 15.7755

Surface and Volume Properties

• Accessible surface: 552.785
• Positive charged surface: 322.613
• Negative charged surface: 230.171
• Volume: 317
• Hydrophobic surface: 456.597
• Hydrophilic surface: 96.188

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 2
• 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