MMsINC Database Search


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MMsINC code: MMs00853805

Type: Ionized
Formula: C₁₉H₁₅ClNO₃-

SMILES:

Clc1cc(-n2c(ccc2CCC(=O)[O-])-c2ccccc2)c(O)cc1

InChI:

InChI=1/C19H16ClNO3/c20-14-6-10-18(22)17(12-14)21-15(8-11-19(23)24)7-9-16(21)13-4-2-1-3-5-13/h1-7,9-10,12,22H,8,11H2,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0038 kcal/mol

Physical Properties
Molecular Weight: 340.786 g/mol	logS: -4.63965	SlogP: 3.18577	Reactive groups: 0

Topological Properties
Globularity: 0.132686	Sterimol/B1: 3.22918	Sterimol/B2: 4.62165	Sterimol/B3: 5.01186
Sterimol/B4: 6.72238	Sterimol/L: 15.3444

Surface and Volume Properties
Accessible surface: 556.183	Positive charged surface: 256.888	Negative charged surface: 299.295	Volume: 314.25
Hydrophobic surface: 433.814	Hydrophilic surface: 122.369

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00853804
CHEMDIV-ZINC00470635