MMsINC Database Search


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MMsINC code: MMs01623344

Type: Neutral
Formula: C₁₇H₁₈ClNO₄

SMILES:

Clc1cc(NC(=O)c2ccc(OC)c(OC)c2OC)ccc1C

InChI:

InChI=1/C17H18ClNO4/c1-10-5-6-11(9-13(10)18)19-17(20)12-7-8-14(21-2)16(23-4)15(12)22-3/h5-9H,1-4H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.294 kcal/mol

Physical Properties
Molecular Weight: 335.787 g/mol	logS: -4.40077	SlogP: 3.92652	Reactive groups: 0

Topological Properties
Globularity: 0.0454965	Sterimol/B1: 3.38647	Sterimol/B2: 3.92036	Sterimol/B3: 4.52213
Sterimol/B4: 5.04248	Sterimol/L: 16.95

Surface and Volume Properties
Accessible surface: 586.528	Positive charged surface: 401.343	Negative charged surface: 185.185	Volume: 310
Hydrophobic surface: 546.161	Hydrophilic surface: 40.367

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.