MMsINC Database Search


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MMsINC code: MMs00264411

Type: Neutral
Formula: C₁₁H₉NO₃

SMILES:

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

InChI:

InChI=1/C11H9NO3/c1-15-11(14)10(13)8-6-12-9-5-3-2-4-7(8)9/h2-6,12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0205 kcal/mol

Physical Properties
Molecular Weight: 203.197 g/mol	logS: -2.38786	SlogP: 1.5236	Reactive groups: 0

Topological Properties
Globularity: 0.00618316	Sterimol/B1: 2.37329	Sterimol/B2: 2.37709	Sterimol/B3: 3.6608
Sterimol/B4: 4.53935	Sterimol/L: 13.9302

Surface and Volume Properties
Accessible surface: 399.149	Positive charged surface: 234.65	Negative charged surface: 158.804	Volume: 188.125
Hydrophobic surface: 277.856	Hydrophilic surface: 121.293

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.