MMsINC Database Search


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MMsINC code: MMs02249333

Type: Neutral
Formula: C₁₂H₁₁NO₃

SMILES:

O(C(=O)C(=O)c1c2c([nH]c1)cccc2)CC

InChI:

InChI=1/C12H11NO3/c1-2-16-12(15)11(14)9-7-13-10-6-4-3-5-8(9)10/h3-7,13H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9032 kcal/mol

Physical Properties
Molecular Weight: 217.224 g/mol	logS: -2.71507	SlogP: 1.9137	Reactive groups: 0

Topological Properties
Globularity: 0.00854643	Sterimol/B1: 2.37708	Sterimol/B2: 2.37887	Sterimol/B3: 3.49845
Sterimol/B4: 4.90196	Sterimol/L: 15.2183

Surface and Volume Properties
Accessible surface: 434.812	Positive charged surface: 250.015	Negative charged surface: 179.103	Volume: 204.875
Hydrophobic surface: 292.012	Hydrophilic surface: 142.8

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.