MMsINC Database Search


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MMsINC code: MMs02282247

Type: Ionized
Formula: C₁₅H₁₁ClNO₃-

SMILES:

Clc1cc(NC(=O)c2ccccc2C(=O)[O-])c(cc1)C

InChI:

InChI=1/C15H12ClNO3/c1-9-6-7-10(16)8-13(9)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)=39.0072 kcal/mol

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

Topological Properties
Globularity: 0.0204692	Sterimol/B1: 2.34223	Sterimol/B2: 2.42388	Sterimol/B3: 3.60075
Sterimol/B4: 7.6438	Sterimol/L: 14.5434

Surface and Volume Properties
Accessible surface: 478.356	Positive charged surface: 212.083	Negative charged surface: 266.273	Volume: 255.25
Hydrophobic surface: 390.062	Hydrophilic surface: 88.294

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:

MMs02282246
NCID-ZINC01640171