MMsINC Database Search


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MMsINC code: MMs00339880

Type: Neutral
Formula: C₁₃H₁₇NO₄

SMILES:

O1CCN(CC1)C(=O)c1cccc(OC)c1OC

InChI:

InChI=1/C13H17NO4/c1-16-11-5-3-4-10(12(11)17-2)13(15)14-6-8-18-9-7-14/h3-5H,6-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9079 kcal/mol

Physical Properties
Molecular Weight: 251.282 g/mol	logS: -1.81726	SlogP: 1.1762	Reactive groups: 0

Topological Properties
Globularity: 0.118236	Sterimol/B1: 3.57635	Sterimol/B2: 4.40543	Sterimol/B3: 4.68756
Sterimol/B4: 5.16527	Sterimol/L: 13.6958

Surface and Volume Properties
Accessible surface: 456.513	Positive charged surface: 368.331	Negative charged surface: 88.1818	Volume: 239.125
Hydrophobic surface: 402.086	Hydrophilic surface: 54.427

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: no related molecules available.