MMsINC Database Search


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MMsINC code: MMs02360478

Type: Neutral
Formula: C₁₄H₁₇NO₃

SMILES:

O1C(CC(N2CCOCC2)C1=O)c1ccccc1

InChI:

InChI=1/C14H17NO3/c16-14-12(15-6-8-17-9-7-15)10-13(18-14)11-4-2-1-3-5-11/h1-5,12-13H,6-10H2/t12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7263 kcal/mol

Physical Properties
Molecular Weight: 247.294 g/mol	logS: -2.30659	SlogP: 1.4709	Reactive groups: 0

Topological Properties
Globularity: 0.0581327	Sterimol/B1: 2.77958	Sterimol/B2: 3.59823	Sterimol/B3: 3.9922
Sterimol/B4: 4.05361	Sterimol/L: 14.732

Surface and Volume Properties
Accessible surface: 463.037	Positive charged surface: 317.434	Negative charged surface: 145.603	Volume: 241.625
Hydrophobic surface: 396.56	Hydrophilic surface: 66.477

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.