MMsINC Database Search


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MMsINC code: MMs00610328

Type: Neutral
Formula: C₁₇H₁₈ClNO₄

SMILES:

Clc1cc(NC(=O)c2ccc(OCC)cc2)c(OC)cc1OC

InChI:

InChI=1/C17H18ClNO4/c1-4-23-12-7-5-11(6-8-12)17(20)19-14-9-13(18)15(21-2)10-16(14)22-3/h5-10H,4H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.128 kcal/mol

Physical Properties
Molecular Weight: 335.787 g/mol	logS: -4.56751	SlogP: 4.0082	Reactive groups: 0

Topological Properties
Globularity: 0.014684	Sterimol/B1: 2.67517	Sterimol/B2: 2.84499	Sterimol/B3: 4.42395
Sterimol/B4: 6.43965	Sterimol/L: 19.143

Surface and Volume Properties
Accessible surface: 600.349	Positive charged surface: 392.306	Negative charged surface: 208.042	Volume: 306.875
Hydrophobic surface: 522.228	Hydrophilic surface: 78.121

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.