MMsINC Database Search


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MMsINC code: MMs01417178

Type: Neutral
Formula: C₁₃H₁₇NO₃

SMILES:

O(C(=O)CCNC(=O)c1cc(ccc1C)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7482 kcal/mol

Physical Properties
Molecular Weight: 235.283 g/mol	logS: -2.76894	SlogP: 1.59634	Reactive groups: 1

Topological Properties
Globularity: 0.015858	Sterimol/B1: 1.99726	Sterimol/B2: 2.45725	Sterimol/B3: 2.50879
Sterimol/B4: 7.69742	Sterimol/L: 15.8736

Surface and Volume Properties
Accessible surface: 493.104	Positive charged surface: 341.924	Negative charged surface: 151.18	Volume: 235
Hydrophobic surface: 418.564	Hydrophilic surface: 74.54

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.