MMsINC Database Search


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MMsINC code: MMs02917481

Type: Ionized
Formula: C₁₈H₁₃ClNO₂-

SMILES:

Clc1ccc(cc1)-c1nc2c(cccc2C)c(C(=O)[O-])c1C

InChI:

InChI=1/C18H14ClNO2/c1-10-4-3-5-14-15(18(21)22)11(2)17(20-16(10)14)12-6-8-13(19)9-7-12/h3-9H,1-2H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8982 kcal/mol

Physical Properties
Molecular Weight: 310.76 g/mol	logS: -5.65368	SlogP: 3.53554	Reactive groups: 0

Topological Properties
Globularity: 0.0757136	Sterimol/B1: 2.2353	Sterimol/B2: 3.19264	Sterimol/B3: 3.55909
Sterimol/B4: 8.8276	Sterimol/L: 15.3529

Surface and Volume Properties
Accessible surface: 526.368	Positive charged surface: 232.969	Negative charged surface: 286.74	Volume: 286
Hydrophobic surface: 442.068	Hydrophilic surface: 84.3

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

search links for this molecule:

Parent related molecule:

MMs02917480
PUBCHEM-ZINC02755141