MMsINC Database Search


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MMsINC code: MMs01446029

Type: Neutral
Formula: C₁₃H₁₇NO₄

SMILES:

O(C(=O)COCC)CC(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C13H17NO4/c1-3-17-9-13(16)18-8-12(15)14-11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2096 kcal/mol

Physical Properties
Molecular Weight: 251.282 g/mol	logS: -2.93891	SlogP: 1.51322	Reactive groups: 1

Topological Properties
Globularity: 0.01483	Sterimol/B1: 2.61798	Sterimol/B2: 2.90686	Sterimol/B3: 3.75458
Sterimol/B4: 3.923	Sterimol/L: 19.1174

Surface and Volume Properties
Accessible surface: 530.29	Positive charged surface: 360.5	Negative charged surface: 169.79	Volume: 245.625
Hydrophobic surface: 407.553	Hydrophilic surface: 122.737

Pharmacophoric Properties
Hydrogen bond donors: 1	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.