MMsINC Database Search


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MMsINC code: MMs00625051

Type: Neutral
Formula: C₁₇H₁₈ClNO₄

SMILES:

Clc1cc(OC)c(NC(=O)c2ccc(OC)cc2OC)cc1C

InChI:

InChI=1/C17H18ClNO4/c1-10-7-14(16(23-4)9-13(10)18)19-17(20)12-6-5-11(21-2)8-15(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)=114.347 kcal/mol

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

Topological Properties
Globularity: 0.0342078	Sterimol/B1: 2.23529	Sterimol/B2: 3.24465	Sterimol/B3: 4.00755
Sterimol/B4: 8.54012	Sterimol/L: 17.1949

Surface and Volume Properties
Accessible surface: 587.889	Positive charged surface: 410.665	Negative charged surface: 177.224	Volume: 306.625
Hydrophobic surface: 539.264	Hydrophilic surface: 48.625

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.