MMsINC Database Search


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MMsINC code: MMs01231012

Type: Neutral
Formula: C₁₉H₁₉NO₄

SMILES:

O1CCN(CC1)C(=O)c1cc(ccc1)-c1ccc(OC(=O)C)cc1

InChI:

InChI=1/C19H19NO4/c1-14(21)24-18-7-5-15(6-8-18)16-3-2-4-17(13-16)19(22)20-9-11-23-12-10-20/h2-8,13H,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.245 kcal/mol

Physical Properties
Molecular Weight: 325.364 g/mol	logS: -4.4964	SlogP: 2.7513	Reactive groups: 0

Topological Properties
Globularity: 0.0467337	Sterimol/B1: 2.78729	Sterimol/B2: 3.19515	Sterimol/B3: 4.32931
Sterimol/B4: 6.45944	Sterimol/L: 18.1166

Surface and Volume Properties
Accessible surface: 585.692	Positive charged surface: 360.528	Negative charged surface: 213.854	Volume: 309.625
Hydrophobic surface: 496.09	Hydrophilic surface: 89.602

Pharmacophoric Properties
Hydrogen bond donors: 0	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.