MMsINC Database Search


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MMsINC code: MMs02213166

Type: Neutral
Formula: C₁₃H₁₇NO₃

SMILES:

O(C(=O)c1ccc(NC(=O)CCC)cc1)CC

InChI:

InChI=1/C13H17NO3/c1-3-5-12(15)14-11-8-6-10(7-9-11)13(16)17-4-2/h6-9H,3-5H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8617 kcal/mol

Physical Properties
Molecular Weight: 235.283 g/mol	logS: -3.02026	SlogP: 2.6019	Reactive groups: 0

Topological Properties
Globularity: 0.0165548	Sterimol/B1: 2.79893	Sterimol/B2: 2.85385	Sterimol/B3: 2.90202
Sterimol/B4: 5.71128	Sterimol/L: 17.1409

Surface and Volume Properties
Accessible surface: 503.926	Positive charged surface: 346.786	Negative charged surface: 157.141	Volume: 237.875
Hydrophobic surface: 377.09	Hydrophilic surface: 126.836

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.