MMsINC Database Search


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MMsINC code: MMs02223006

Type: Neutral
Formula: C₁₅H₁₄ClNO₄

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.077 kcal/mol

Physical Properties
Molecular Weight: 307.733 g/mol	logS: -4.43149	SlogP: 2.7918	Reactive groups: 0

Topological Properties
Globularity: 0.0447399	Sterimol/B1: 2.32956	Sterimol/B2: 3.22923	Sterimol/B3: 4.90797
Sterimol/B4: 6.37689	Sterimol/L: 14.9989

Surface and Volume Properties
Accessible surface: 503.707	Positive charged surface: 251.795	Negative charged surface: 240.841	Volume: 268.125
Hydrophobic surface: 334.715	Hydrophilic surface: 168.992

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs02223007
NCID-ZINC01560636