MMsINC Database Search


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MMsINC code: MMs00102976

Type: Neutral
Formula: C₁₄H₁₉NO₃

SMILES:

O1C(CN(CC1C)C(=O)c1cc(OC)ccc1)C

InChI:

InChI=1/C14H19NO3/c1-10-8-15(9-11(2)18-10)14(16)12-5-4-6-13(7-12)17-3/h4-7,10-11H,8-9H2,1-3H3/t10-,11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4396 kcal/mol

Physical Properties
Molecular Weight: 249.31 g/mol	logS: -2.4213	SlogP: 1.9446	Reactive groups: 0

Topological Properties
Globularity: 0.0819886	Sterimol/B1: 3.0052	Sterimol/B2: 3.54021	Sterimol/B3: 4.1871
Sterimol/B4: 5.20245	Sterimol/L: 14.1996

Surface and Volume Properties
Accessible surface: 490.344	Positive charged surface: 350.826	Negative charged surface: 139.518	Volume: 248.75
Hydrophobic surface: 394.422	Hydrophilic surface: 95.922

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.