MMsINC Database Search


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MMsINC code: MMs02223007

Type: Ionized
Formula: C₁₅H₁₃ClNO₄-

SMILES:

Clc1cc(C(=O)NC(C(=O)[O-])(C)C)c(O)c2c1cccc2

InChI:

InChI=1/C15H14ClNO4/c1-15(2,14(20)21)17-13(19)10-7-11(16)8-5-3-4-6-9(8)12(10)18/h3-7,18H,1-2H3,(H,17,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8686 kcal/mol

Physical Properties
Molecular Weight: 306.725 g/mol	logS: -4.69194	SlogP: 1.4571	Reactive groups: 0

Topological Properties
Globularity: 0.0435665	Sterimol/B1: 2.31419	Sterimol/B2: 3.57577	Sterimol/B3: 4.9529
Sterimol/B4: 6.02446	Sterimol/L: 15.3699

Surface and Volume Properties
Accessible surface: 492.766	Positive charged surface: 227.935	Negative charged surface: 256.246	Volume: 269.625
Hydrophobic surface: 341.831	Hydrophilic surface: 150.935

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs02223006
NCID-ZINC01560636