MMsINC Database Search


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MMsINC code: MMs00594477

Type: Neutral
Formula: C₁₆H₁₄ClNO₄

SMILES:

Clc1cc(ccc1OC)C(=O)Nc1cc2OCCOc2cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5754 kcal/mol

Physical Properties
Molecular Weight: 319.744 g/mol	logS: -4.38914	SlogP: 3.3721	Reactive groups: 0

Topological Properties
Globularity: 0.0157905	Sterimol/B1: 2.69275	Sterimol/B2: 3.03985	Sterimol/B3: 3.28104
Sterimol/B4: 5.70137	Sterimol/L: 18.2722

Surface and Volume Properties
Accessible surface: 544.85	Positive charged surface: 342.385	Negative charged surface: 202.465	Volume: 279.875
Hydrophobic surface: 481.792	Hydrophilic surface: 63.058

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.