MMsINC Database Search


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MMsINC code: MMs02619127

Type: Neutral
Formula: C₁₅H₂₁NO₄

SMILES:

O1CCN(CC1)Cc1cc(ccc1OC)CC(OC)=O

InChI:

InChI=1/C15H21NO4/c1-18-14-4-3-12(10-15(17)19-2)9-13(14)11-16-5-7-20-8-6-16/h3-4,9H,5-8,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5062 kcal/mol

Physical Properties
Molecular Weight: 279.336 g/mol	logS: -2.04139	SlogP: 1.50927	Reactive groups: 1

Topological Properties
Globularity: 0.107702	Sterimol/B1: 1.97959	Sterimol/B2: 3.37936	Sterimol/B3: 3.83339
Sterimol/B4: 7.99055	Sterimol/L: 15.7797

Surface and Volume Properties
Accessible surface: 545.233	Positive charged surface: 466.194	Negative charged surface: 79.0387	Volume: 276.5
Hydrophobic surface: 483.34	Hydrophilic surface: 61.893

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02619128
PHARMEK-ZINC01251870