MMsINC Database Search


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MMsINC code: MMs03496382

Type: Neutral
Formula: C₁₃H₁₇NO₃

SMILES:

O(C(C(NC(=O)C)C)c1ccccc1)C(=O)C

InChI:

InChI=1/C13H17NO3/c1-9(14-10(2)15)13(17-11(3)16)12-7-5-4-6-8-12/h4-9,13H,1-3H3,(H,14,15)/t9-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.503 kcal/mol

Physical Properties
Molecular Weight: 235.283 g/mol	logS: -2.28111	SlogP: 1.9109	Reactive groups: 0

Topological Properties
Globularity: 0.181463	Sterimol/B1: 1.969	Sterimol/B2: 3.33703	Sterimol/B3: 5.40536
Sterimol/B4: 6.84725	Sterimol/L: 13.2988

Surface and Volume Properties
Accessible surface: 476.249	Positive charged surface: 288.49	Negative charged surface: 187.759	Volume: 237
Hydrophobic surface: 382.376	Hydrophilic surface: 93.873

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.