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MMsINC code: MMs03101582

Type: Ionized
Formula: C₁₉H₁₅ClNO₄-

SMILES:

Clc1ccc(cc1)C(=O)c1c2c(n(CC(=O)[O-])c1C)cc(OC)cc2

InChI:

InChI=1/C19H16ClNO4/c1-11-18(19(24)12-3-5-13(20)6-4-12)15-8-7-14(25-2)9-16(15)21(11)10-17(22)23/h3-9H,10H2,1-2H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3753 kcal/mol

Physical Properties
Molecular Weight: 356.785 g/mol	logS: -4.99595	SlogP: 2.85902	Reactive groups: 0

Topological Properties
Globularity: 0.0976248	Sterimol/B1: 2.27365	Sterimol/B2: 3.57563	Sterimol/B3: 5.35005
Sterimol/B4: 6.16373	Sterimol/L: 17.0375

Surface and Volume Properties
Accessible surface: 568.568	Positive charged surface: 278.666	Negative charged surface: 285.303	Volume: 321.5
Hydrophobic surface: 452.466	Hydrophilic surface: 116.102

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs03101581
PUBCHEM-ZINC04212617