MMsINC Database Search


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MMsINC code: MMs00101418

Type: Neutral
Formula: C₁₇H₁₈ClNO₄

SMILES:

Clc1cc(OC)c(NC(=O)c2ccccc2OCC)cc1OC

InChI:

InChI=1/C17H18ClNO4/c1-4-23-14-8-6-5-7-11(14)17(20)19-13-10-15(21-2)12(18)9-16(13)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)=109.918 kcal/mol

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

Topological Properties
Globularity: 0.0540631	Sterimol/B1: 2.38182	Sterimol/B2: 3.71599	Sterimol/B3: 4.39656
Sterimol/B4: 8.47222	Sterimol/L: 14.4452

Surface and Volume Properties
Accessible surface: 589.14	Positive charged surface: 394.508	Negative charged surface: 194.631	Volume: 308.75
Hydrophobic surface: 529.606	Hydrophilic surface: 59.534

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.