MMsINC Database Search


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MMsINC code: MMs00490420

Type: Neutral
Formula: C₁₃H₁₃NO₄

SMILES:

O(C)c1cc2c(NC=C(C(OCC)=O)C2=O)cc1

InChI:

InChI=1/C13H13NO4/c1-3-18-13(16)10-7-14-11-5-4-8(17-2)6-9(11)12(10)15/h4-7H,3H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0391 kcal/mol

Physical Properties
Molecular Weight: 247.25 g/mol	logS: -2.70301	SlogP: 1.7504	Reactive groups: 1

Topological Properties
Globularity: 0.0104264	Sterimol/B1: 2.2949	Sterimol/B2: 2.37477	Sterimol/B3: 2.37572
Sterimol/B4: 6.40019	Sterimol/L: 15.4007

Surface and Volume Properties
Accessible surface: 469.518	Positive charged surface: 323.489	Negative charged surface: 146.029	Volume: 230.875
Hydrophobic surface: 346.452	Hydrophilic surface: 123.066

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.