MMsINC Database Search


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MMsINC code: MMs01273876

Type: Neutral
Formula: C₁₆H₁₆ClNO₄

SMILES:

Clc1cc(ccc1)C(=O)Nc1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C16H16ClNO4/c1-20-13-8-12(9-14(21-2)15(13)22-3)18-16(19)10-5-4-6-11(17)7-10/h4-9H,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.373 kcal/mol

Physical Properties
Molecular Weight: 321.76 g/mol	logS: -4.2403	SlogP: 3.6181	Reactive groups: 0

Topological Properties
Globularity: 0.0369501	Sterimol/B1: 2.45657	Sterimol/B2: 2.99237	Sterimol/B3: 3.64815
Sterimol/B4: 9.21635	Sterimol/L: 16.3025

Surface and Volume Properties
Accessible surface: 566.351	Positive charged surface: 374.482	Negative charged surface: 191.869	Volume: 293.25
Hydrophobic surface: 512.53	Hydrophilic surface: 53.821

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.