MMsINC Database Search


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MMsINC code: MMs01616312

Type: Neutral
Formula: C₁₆H₁₄ClNO₄

SMILES:

Clc1cc(NC(=O)c2ccc(cc2)C(OC)=O)ccc1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3153 kcal/mol

Physical Properties
Molecular Weight: 319.744 g/mol	logS: -4.52127	SlogP: 3.3875	Reactive groups: 0

Topological Properties
Globularity: 0.0116782	Sterimol/B1: 2.52887	Sterimol/B2: 2.90013	Sterimol/B3: 3.40314
Sterimol/B4: 5.48836	Sterimol/L: 19.2866

Surface and Volume Properties
Accessible surface: 562.118	Positive charged surface: 338.488	Negative charged surface: 223.63	Volume: 287.25
Hydrophobic surface: 479.853	Hydrophilic surface: 82.265

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.