MMsINC Database Search


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MMsINC code: MMs03019363

Type: Neutral
Formula: C₁₆H₁₄ClNO₄

SMILES:

Clc1ccc(NC(=O)c2cc(C(OCC)=O)c(O)cc2)cc1

InChI:

InChI=1/C16H14ClNO4/c1-2-22-16(21)13-9-10(3-8-14(13)19)15(20)18-12-6-4-11(17)5-7-12/h3-9,19H,2H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0725 kcal/mol

Physical Properties
Molecular Weight: 319.744 g/mol	logS: -4.43615	SlogP: 3.4746	Reactive groups: 0

Topological Properties
Globularity: 0.0171258	Sterimol/B1: 1.969	Sterimol/B2: 2.52519	Sterimol/B3: 2.93868
Sterimol/B4: 8.66683	Sterimol/L: 16.939

Surface and Volume Properties
Accessible surface: 560.981	Positive charged surface: 305.139	Negative charged surface: 255.842	Volume: 284.5
Hydrophobic surface: 426.377	Hydrophilic surface: 134.604

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.