MMsINC Database Search


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MMsINC code: MMs02268251

Type: Neutral
Formula: C₁₂H₁₁NO₃

SMILES:

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

InChI:

InChI=1/C12H11NO3/c1-6-4-5-8-9(13-6)12(16-3)7(2)10(14)11(8)15/h4-5H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4281 kcal/mol

Physical Properties
Molecular Weight: 217.224 g/mol	logS: -1.96089	SlogP: 1.53282	Reactive groups: 1

Topological Properties
Globularity: 0.0425183	Sterimol/B1: 2.27961	Sterimol/B2: 3.20514	Sterimol/B3: 4.08439
Sterimol/B4: 6.37931	Sterimol/L: 11.8389

Surface and Volume Properties
Accessible surface: 406.362	Positive charged surface: 259.107	Negative charged surface: 147.256	Volume: 204.625
Hydrophobic surface: 310.078	Hydrophilic surface: 96.284

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.