MMsINC Database Search


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MMsINC code: MMs03293138

Type: Neutral
Formula: C₁₃H₁₇NO₃

SMILES:

O(C)c1cc(OC)ccc1C(=O)N1CCCC1

InChI:

InChI=1/C13H17NO3/c1-16-10-5-6-11(12(9-10)17-2)13(15)14-7-3-4-8-14/h5-6,9H,3-4,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2958 kcal/mol

Physical Properties
Molecular Weight: 235.283 g/mol	logS: -2.07816	SlogP: 1.9398	Reactive groups: 0

Topological Properties
Globularity: 0.0646441	Sterimol/B1: 2.01168	Sterimol/B2: 3.21733	Sterimol/B3: 3.45951
Sterimol/B4: 8.44409	Sterimol/L: 13.5819

Surface and Volume Properties
Accessible surface: 466.265	Positive charged surface: 374.126	Negative charged surface: 92.1384	Volume: 232.625
Hydrophobic surface: 420.293	Hydrophilic surface: 45.972

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.