MMsINC Database Search


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MMsINC code: MMs00004797

Type: Neutral
Formula: C₁₁H₉NO₃

SMILES:

O(C(=O)c1cc2[nH]cc(c2cc1)C=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0362 kcal/mol

Physical Properties
Molecular Weight: 203.197 g/mol	logS: -2.06262	SlogP: 1.767	Reactive groups: 1

Topological Properties
Globularity: 0.00640011	Sterimol/B1: 2.37469	Sterimol/B2: 2.37542	Sterimol/B3: 3.6197
Sterimol/B4: 4.37751	Sterimol/L: 13.8539

Surface and Volume Properties
Accessible surface: 400.083	Positive charged surface: 242.702	Negative charged surface: 150.722	Volume: 187.5
Hydrophobic surface: 246.955	Hydrophilic surface: 153.128

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.