MMsINC Database Search


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MMsINC code: MMs00837401

Type: Ionized
Formula: C₁₅H₁₁ClNO₃-

SMILES:

Clc1cc(NC(=O)c2ccccc2C(=O)[O-])ccc1C

InChI:

InChI=1/C15H12ClNO3/c1-9-6-7-10(8-13(9)16)17-14(18)11-4-2-3-5-12(11)15(19)20/h2-8H,1H3,(H,17,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5723 kcal/mol

Physical Properties
Molecular Weight: 288.71 g/mol	logS: -4.47948	SlogP: 2.26422	Reactive groups: 0

Topological Properties
Globularity: 0.0109967	Sterimol/B1: 2.32958	Sterimol/B2: 2.97272	Sterimol/B3: 4.72959
Sterimol/B4: 4.84247	Sterimol/L: 15.4817

Surface and Volume Properties
Accessible surface: 489.717	Positive charged surface: 216.886	Negative charged surface: 272.831	Volume: 256.875
Hydrophobic surface: 390.56	Hydrophilic surface: 99.157

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:

MMs00837400
CHEMDIV-ZINC00191328