MMsINC Database Search


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MMsINC code: MMs00729890

Type: Neutral
Formula: C₁₆H₁₄ClNO₄

SMILES:

Clc1cc(ccc1OC)C(=O)Nc1ccc(OC(=O)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3046 kcal/mol

Physical Properties
Molecular Weight: 319.744 g/mol	logS: -4.49306	SlogP: 3.5262	Reactive groups: 0

Topological Properties
Globularity: 0.0208979	Sterimol/B1: 2.74132	Sterimol/B2: 2.98973	Sterimol/B3: 3.7794
Sterimol/B4: 5.72205	Sterimol/L: 19.2818

Surface and Volume Properties
Accessible surface: 562.333	Positive charged surface: 311.626	Negative charged surface: 250.707	Volume: 283.625
Hydrophobic surface: 475.966	Hydrophilic surface: 86.367

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.