MMsINC Database Search


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MMsINC code: MMs01410398

Type: Neutral
Formula: C₁₆H₁₄ClNO₄

SMILES:

Clc1cc(ccc1)C(OCC(=O)Nc1cc(OC)ccc1)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6954 kcal/mol

Physical Properties
Molecular Weight: 319.744 g/mol	logS: -4.54771	SlogP: 3.1441	Reactive groups: 0

Topological Properties
Globularity: 0.0154088	Sterimol/B1: 2.02373	Sterimol/B2: 3.67585	Sterimol/B3: 4.21448
Sterimol/B4: 5.44731	Sterimol/L: 19.0355

Surface and Volume Properties
Accessible surface: 571.138	Positive charged surface: 320.559	Negative charged surface: 250.579	Volume: 287.625
Hydrophobic surface: 475.495	Hydrophilic surface: 95.643

Pharmacophoric Properties
Hydrogen bond donors: 1	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.