MMsINC Database Search


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MMsINC code: MMs03336892

Type: Neutral
Formula: C₁₄H₁₉NO₃

SMILES:

OC1(CCN(CC1)C(OCC)=O)c1ccccc1

InChI:

InChI=1/C14H19NO3/c1-2-18-13(16)15-10-8-14(17,9-11-15)12-6-4-3-5-7-12/h3-7,17H,2,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3304 kcal/mol

Physical Properties
Molecular Weight: 249.31 g/mol	logS: -2.17889	SlogP: 2.438	Reactive groups: 0

Topological Properties
Globularity: 0.121512	Sterimol/B1: 2.30581	Sterimol/B2: 3.2326	Sterimol/B3: 4.84575
Sterimol/B4: 5.22926	Sterimol/L: 15.5945

Surface and Volume Properties
Accessible surface: 480.881	Positive charged surface: 336.719	Negative charged surface: 144.162	Volume: 248.375
Hydrophobic surface: 398.268	Hydrophilic surface: 82.613

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.