MMsINC Database Search


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MMsINC code: MMs02268254

Type: Neutral
Formula: C₁₃H₁₃NO₃

SMILES:

O(C)C=1c2nc(ccc2C(=O)C(=O)C=1CC)C

InChI:

InChI=1/C13H13NO3/c1-4-8-11(15)12(16)9-6-5-7(2)14-10(9)13(8)17-3/h5-6H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9534 kcal/mol

Physical Properties
Molecular Weight: 231.251 g/mol	logS: -2.47611	SlogP: 1.92292	Reactive groups: 1

Topological Properties
Globularity: 0.0783144	Sterimol/B1: 2.20933	Sterimol/B2: 4.4045	Sterimol/B3: 4.97124
Sterimol/B4: 5.48615	Sterimol/L: 12.7378

Surface and Volume Properties
Accessible surface: 436.989	Positive charged surface: 279.51	Negative charged surface: 157.479	Volume: 220.375
Hydrophobic surface: 321.362	Hydrophilic surface: 115.627

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.