MMsINC Database Search


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MMsINC code: MMs01930032

Type: Neutral
Formula: C₁₆H₁₈ClNO₅

SMILES:

Clc1cc2c(OC(=O)C=C2CC)cc1OCC(=O)NCCCO

InChI:

InChI=1/C16H18ClNO5/c1-2-10-6-16(21)23-13-8-14(12(17)7-11(10)13)22-9-15(20)18-4-3-5-19/h6-8,19H,2-5,9H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.949 kcal/mol

Physical Properties
Molecular Weight: 339.775 g/mol	logS: -4.57309	SlogP: 1.9298	Reactive groups: 0

Topological Properties
Globularity: 0.0149799	Sterimol/B1: 2.13122	Sterimol/B2: 3.51573	Sterimol/B3: 4.3533
Sterimol/B4: 6.72689	Sterimol/L: 19.5643

Surface and Volume Properties
Accessible surface: 597.173	Positive charged surface: 366.078	Negative charged surface: 231.095	Volume: 301
Hydrophobic surface: 399.34	Hydrophilic surface: 197.833

Pharmacophoric Properties
Hydrogen bond donors: 2	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.