MMsINC Database Search


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MMsINC code: MMs02827298

Type: Ionized
Formula: C₁₄H₁₁ClNO₃-

SMILES:

Clc1c(C)c(Nc2ccccc2C(=O)[O-])ccc1O

InChI:

InChI=1/C14H12ClNO3/c1-8-10(6-7-12(17)13(8)15)16-11-5-3-2-4-9(11)14(18)19/h2-7,16-17H,1H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2722 kcal/mol

Physical Properties
Molecular Weight: 276.699 g/mol	logS: -3.76786	SlogP: 2.46112	Reactive groups: 0

Topological Properties
Globularity: 0.0541497	Sterimol/B1: 2.24186	Sterimol/B2: 2.35165	Sterimol/B3: 3.71942
Sterimol/B4: 6.5547	Sterimol/L: 13.4676

Surface and Volume Properties
Accessible surface: 460.493	Positive charged surface: 213.495	Negative charged surface: 246.998	Volume: 242.5
Hydrophobic surface: 346.693	Hydrophilic surface: 113.8

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02827297
PUBCHEM-ZINC01853824