MMsINC Database Search


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MMsINC code: MMs00610427

Type: Neutral
Formula: C₁₇H₁₈ClNO₄

SMILES:

Clc1cccc(NC(=O)c2cc(OC)c(OC)cc2OC)c1C

InChI:

InChI=1/C17H18ClNO4/c1-10-12(18)6-5-7-13(10)19-17(20)11-8-15(22-3)16(23-4)9-14(11)21-2/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)=118.235 kcal/mol

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

Topological Properties
Globularity: 0.0311063	Sterimol/B1: 2.29853	Sterimol/B2: 3.71002	Sterimol/B3: 4.41872
Sterimol/B4: 7.72062	Sterimol/L: 16.6856

Surface and Volume Properties
Accessible surface: 574.725	Positive charged surface: 393.881	Negative charged surface: 180.844	Volume: 307.625
Hydrophobic surface: 527.69	Hydrophilic surface: 47.035

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.