MMsINC Database Search


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MMsINC code: MMs03454869

Type: Neutral
Formula: C₁₆H₁₄ClNO₄

SMILES:

Clc1ccc(OCC(=O)Nc2c(cccc2C)C(O)=O)cc1

InChI:

InChI=1/C16H14ClNO4/c1-10-3-2-4-13(16(20)21)15(10)18-14(19)9-22-12-7-5-11(17)6-8-12/h2-8H,9H2,1H3,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0919 kcal/mol

Physical Properties
Molecular Weight: 319.744 g/mol	logS: -4.29585	SlogP: 3.36412	Reactive groups: 0

Topological Properties
Globularity: 0.0418429	Sterimol/B1: 2.08814	Sterimol/B2: 2.2183	Sterimol/B3: 4.01688
Sterimol/B4: 7.98602	Sterimol/L: 17.5167

Surface and Volume Properties
Accessible surface: 543.633	Positive charged surface: 283.153	Negative charged surface: 260.48	Volume: 283.625
Hydrophobic surface: 421.662	Hydrophilic surface: 121.971

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

MMs03454870
PUBCHEM-ZINC05943031