MMsINC Database Search


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MMsINC code: MMs02657583

Type: Neutral
Formula: C₁₃H₁₇NO₃

SMILES:

O1CCCC1CNC(=O)c1ccc(OC)cc1

InChI:

InChI=1/C13H17NO3/c1-16-11-6-4-10(5-7-11)13(15)14-9-12-3-2-8-17-12/h4-7,12H,2-3,8-9H2,1H3,(H,14,15)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5329 kcal/mol

Physical Properties
Molecular Weight: 235.283 g/mol	logS: -2.27641	SlogP: 1.604	Reactive groups: 0

Topological Properties
Globularity: 0.0253929	Sterimol/B1: 2.34451	Sterimol/B2: 2.92457	Sterimol/B3: 3.1983
Sterimol/B4: 6.15262	Sterimol/L: 15.8706

Surface and Volume Properties
Accessible surface: 485.299	Positive charged surface: 355.68	Negative charged surface: 129.619	Volume: 232.875
Hydrophobic surface: 423.395	Hydrophilic surface: 61.904

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.