MMsINC Database Search


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MMsINC code: MMs01442666

Type: Neutral
Formula: C₁₇H₁₉NO₄

SMILES:

Oc1c2c(ccc1C(OCC(=O)NCCCC)=O)cccc2

InChI:

InChI=1/C17H19NO4/c1-2-3-10-18-15(19)11-22-17(21)14-9-8-12-6-4-5-7-13(12)16(14)20/h4-9,20H,2-3,10-11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2084 kcal/mol

Physical Properties
Molecular Weight: 301.342 g/mol	logS: -4.49931	SlogP: 2.6185	Reactive groups: 0

Topological Properties
Globularity: 0.00707313	Sterimol/B1: 2.41885	Sterimol/B2: 2.44932	Sterimol/B3: 4.17058
Sterimol/B4: 4.33052	Sterimol/L: 20.6516

Surface and Volume Properties
Accessible surface: 582.773	Positive charged surface: 375.113	Negative charged surface: 196.588	Volume: 293.25
Hydrophobic surface: 437.778	Hydrophilic surface: 144.995

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.