MMsINC Database Search


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MMsINC code: MMs01430076

Type: Neutral
Formula: C₁₅H₁₉NO₅

SMILES:

Oc1cc(O)ccc1C(OCC(=O)NC1CCCCC1)=O

InChI:

InChI=1/C15H19NO5/c17-11-6-7-12(13(18)8-11)15(20)21-9-14(19)16-10-4-2-1-3-5-10/h6-8,10,17-18H,1-5,9H2,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0268 kcal/mol

Physical Properties
Molecular Weight: 293.319 g/mol	logS: -2.68642	SlogP: 1.7035	Reactive groups: 0

Topological Properties
Globularity: 0.0318045	Sterimol/B1: 2.55572	Sterimol/B2: 3.1062	Sterimol/B3: 3.5513
Sterimol/B4: 5.88116	Sterimol/L: 17.7161

Surface and Volume Properties
Accessible surface: 545.767	Positive charged surface: 382.741	Negative charged surface: 163.026	Volume: 273.625
Hydrophobic surface: 375.871	Hydrophilic surface: 169.896

Pharmacophoric Properties
Hydrogen bond donors: 3	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.