MMsINC Database Search


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MMsINC code: MMs00842214

Type: Neutral
Formula: C₁₃H₁₃NO₄

SMILES:

O1C(C)=C(C(=O)NCc2occc2)C(=CC1=O)C

InChI:

InChI=1/C13H13NO4/c1-8-6-11(15)18-9(2)12(8)13(16)14-7-10-4-3-5-17-10/h3-6H,7H2,1-2H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.543 kcal/mol

Physical Properties
Molecular Weight: 247.25 g/mol	logS: -3.58434	SlogP: 1.9393	Reactive groups: 0

Topological Properties
Globularity: 0.114254	Sterimol/B1: 2.19477	Sterimol/B2: 3.7551	Sterimol/B3: 3.78858
Sterimol/B4: 7.37129	Sterimol/L: 13.7463

Surface and Volume Properties
Accessible surface: 463.46	Positive charged surface: 236.066	Negative charged surface: 227.394	Volume: 229.5
Hydrophobic surface: 348.026	Hydrophilic surface: 115.434

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.