MMsINC Database Search


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MMsINC code: MMs03019364

Type: Neutral
Formula: C₁₆H₁₄ClNO₄

SMILES:

Clc1cc(NC(=O)c2cc(C(OCC)=O)c(O)cc2)ccc1

InChI:

InChI=1/C16H14ClNO4/c1-2-22-16(21)13-8-10(6-7-14(13)19)15(20)18-12-5-3-4-11(17)9-12/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)=78.0658 kcal/mol

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

Topological Properties
Globularity: 0.0216696	Sterimol/B1: 2.46295	Sterimol/B2: 2.56717	Sterimol/B3: 3.82929
Sterimol/B4: 8.65909	Sterimol/L: 15.8323

Surface and Volume Properties
Accessible surface: 560.143	Positive charged surface: 303.68	Negative charged surface: 256.463	Volume: 285.25
Hydrophobic surface: 424.898	Hydrophilic surface: 135.245

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.