MMsINC Database Search


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MMsINC code: MMs01483900

Type: Neutral
Formula: C₁₆H₁₄ClNO₄

SMILES:

Clc1cc(C)c(NC(=O)COC(=O)c2ccccc2O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2884 kcal/mol

Physical Properties
Molecular Weight: 319.744 g/mol	logS: -4.29585	SlogP: 3.14952	Reactive groups: 0

Topological Properties
Globularity: 0.0148938	Sterimol/B1: 2.07922	Sterimol/B2: 2.21543	Sterimol/B3: 3.27067
Sterimol/B4: 6.6629	Sterimol/L: 17.7559

Surface and Volume Properties
Accessible surface: 557.491	Positive charged surface: 296.138	Negative charged surface: 261.353	Volume: 284.375
Hydrophobic surface: 446.783	Hydrophilic surface: 110.708

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.