MMsINC Database Search


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MMsINC code: MMs02401598

Type: Ionized
Formula: C₁₅H₁₁ClNO₃-

SMILES:

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

InChI:

InChI=1/C15H12ClNO3/c1-9-8-10(16)6-7-13(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)=40.1488 kcal/mol

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

Topological Properties
Globularity: 0.0259869	Sterimol/B1: 2.30582	Sterimol/B2: 2.37222	Sterimol/B3: 3.91007
Sterimol/B4: 6.46172	Sterimol/L: 15.7071

Surface and Volume Properties
Accessible surface: 478.055	Positive charged surface: 211.088	Negative charged surface: 266.967	Volume: 256.375
Hydrophobic surface: 390.882	Hydrophilic surface: 87.173

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:

MMs02401597
NCID-ZINC04764853