MMsINC Database Search


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MMsINC code: MMs00583748

Type: Neutral
Formula: C₁₃H₁₇NO₃

SMILES:

O(C(=O)c1ccccc1NC(=O)C(CC)C)C

InChI:

InChI=1/C13H17NO3/c1-4-9(2)12(15)14-11-8-6-5-7-10(11)13(16)17-3/h5-9H,4H2,1-3H3,(H,14,15)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9654 kcal/mol

Physical Properties
Molecular Weight: 235.283 g/mol	logS: -2.89482	SlogP: 2.4578	Reactive groups: 0

Topological Properties
Globularity: 0.0586004	Sterimol/B1: 2.58185	Sterimol/B2: 4.00183	Sterimol/B3: 4.3799
Sterimol/B4: 6.29388	Sterimol/L: 13.7232

Surface and Volume Properties
Accessible surface: 477.11	Positive charged surface: 331.522	Negative charged surface: 145.587	Volume: 234.875
Hydrophobic surface: 382.189	Hydrophilic surface: 94.921

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

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.