MMsINC Database Search


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MMsINC code: MMs02814067

Type: Neutral
Formula: C₁₂H₁₁NO₃

SMILES:

O(C(=O)C(=O)Cc1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C12H11NO3/c1-16-12(15)11(14)6-8-7-13-10-5-3-2-4-9(8)10/h2-5,7,13H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3391 kcal/mol

Physical Properties
Molecular Weight: 217.224 g/mol	logS: -2.44933	SlogP: 1.45247	Reactive groups: 0

Topological Properties
Globularity: 0.0545353	Sterimol/B1: 2.42508	Sterimol/B2: 3.81899	Sterimol/B3: 3.98973
Sterimol/B4: 5.23144	Sterimol/L: 13.6869

Surface and Volume Properties
Accessible surface: 428.119	Positive charged surface: 270.689	Negative charged surface: 154.33	Volume: 204.375
Hydrophobic surface: 305.694	Hydrophilic surface: 122.425

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.