MMsINC Database Search


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MMsINC code: MMs00756666

Type: Neutral
Formula: C₁₅H₁₂ClNO₄

SMILES:

Clc1ccccc1OCC(=O)Nc1ccccc1C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8597 kcal/mol

Physical Properties
Molecular Weight: 305.717 g/mol	logS: -4.13538	SlogP: 3.0557	Reactive groups: 0

Topological Properties
Globularity: 0.0168821	Sterimol/B1: 2.8492	Sterimol/B2: 3.03144	Sterimol/B3: 3.6366
Sterimol/B4: 6.36386	Sterimol/L: 16.1997

Surface and Volume Properties
Accessible surface: 524.49	Positive charged surface: 267.443	Negative charged surface: 257.048	Volume: 265.5
Hydrophobic surface: 398.991	Hydrophilic surface: 125.499

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00756667
CHEMBRIDGE-ZINC03892212