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MMsINC code: MMs02851589

Type: Ionized
Formula: C₂₀H₁₈ClN₂O₃-

SMILES:

Clc1ccc(cc1)C(=O)n1c2c(cc(N(C)C)cc2)c(CC(=O)[O-])c1C

InChI:

InChI=1/C20H19ClN2O3/c1-12-16(11-19(24)25)17-10-15(22(2)3)8-9-18(17)23(12)20(26)13-4-6-14(21)7-5-13/h4-10H,11H2,1-3H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1895 kcal/mol

Physical Properties
Molecular Weight: 369.828 g/mol	logS: -4.99041	SlogP: 2.64999	Reactive groups: 0

Topological Properties
Globularity: 0.0762209	Sterimol/B1: 2.32047	Sterimol/B2: 3.47202	Sterimol/B3: 3.74121
Sterimol/B4: 9.69403	Sterimol/L: 14.769

Surface and Volume Properties
Accessible surface: 598.55	Positive charged surface: 332.641	Negative charged surface: 261.466	Volume: 345.125
Hydrophobic surface: 494.73	Hydrophilic surface: 103.82

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02851588
PUBCHEM-ZINC02015176