MMsINC Database Search


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MMsINC code: MMs00817215

Type: Neutral
Formula: C₁₇H₁₈ClNO₄

SMILES:

Clc1ccccc1OCCNC(=O)c1c(OC)cccc1OC

InChI:

InChI=1/C17H18ClNO4/c1-21-14-8-5-9-15(22-2)16(14)17(20)19-10-11-23-13-7-4-3-6-12(13)18/h3-9H,10-11H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.555 kcal/mol

Physical Properties
Molecular Weight: 335.787 g/mol	logS: -4.21078	SlogP: 3.166	Reactive groups: 0

Topological Properties
Globularity: 0.10794	Sterimol/B1: 2.12611	Sterimol/B2: 3.68297	Sterimol/B3: 4.16113
Sterimol/B4: 9.3708	Sterimol/L: 15.295

Surface and Volume Properties
Accessible surface: 606.853	Positive charged surface: 394.455	Negative charged surface: 212.398	Volume: 309.625
Hydrophobic surface: 558.874	Hydrophilic surface: 47.979

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.