MMsINC Database Search


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MMsINC code: MMs03914504

Type: Neutral
Formula: C₁₅H₁₉NO₅

SMILES:

O1c2c(ccc(N)c2)C(=CC1=O)COCCOCCOC

InChI:

InChI=1/C15H19NO5/c1-18-4-5-19-6-7-20-10-11-8-15(17)21-14-9-12(16)2-3-13(11)14/h2-3,8-9H,4-7,10,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0211 kcal/mol

Physical Properties
Molecular Weight: 293.319 g/mol	logS: -2.92939	SlogP: 1.2508	Reactive groups: 0

Topological Properties
Globularity: 0.0787784	Sterimol/B1: 2.5506	Sterimol/B2: 2.59363	Sterimol/B3: 6.23566
Sterimol/B4: 6.48443	Sterimol/L: 17.2717

Surface and Volume Properties
Accessible surface: 571.426	Positive charged surface: 434.697	Negative charged surface: 136.729	Volume: 278.75
Hydrophobic surface: 426.949	Hydrophilic surface: 144.477

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.