MMsINC Database Search


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MMsINC code: MMs00374952

Type: Neutral
Formula: C₁₅H₁₂ClNO₄

SMILES:

Clc1ccc(cc1)CC(=O)Nc1ccc(O)cc1C(O)=O

InChI:

InChI=1/C15H12ClNO4/c16-10-3-1-9(2-4-10)7-14(19)17-13-6-5-11(18)8-12(13)15(20)21/h1-6,8,18H,7H2,(H,17,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.105 kcal/mol

Physical Properties
Molecular Weight: 305.717 g/mol	logS: -3.75808	SlogP: 2.92497	Reactive groups: 0

Topological Properties
Globularity: 0.0682781	Sterimol/B1: 2.89586	Sterimol/B2: 4.10698	Sterimol/B3: 4.637
Sterimol/B4: 5.54252	Sterimol/L: 15.7583

Surface and Volume Properties
Accessible surface: 521.081	Positive charged surface: 277.118	Negative charged surface: 243.963	Volume: 262.5
Hydrophobic surface: 355.704	Hydrophilic surface: 165.377

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

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Ions/Tautomers related molecules

MMs00374953
ASINEX-ZINC04823243