MMsINC Database Search


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MMsINC code: MMs02217939

Type: Neutral
Formula: C₁₀H₉NO

SMILES:

O=CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C10H9NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11H,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.589 kcal/mol

Physical Properties
Molecular Weight: 159.188 g/mol	logS: -1.74236	SlogP: 1.90927	Reactive groups: 1

Topological Properties
Globularity: 0.0664762	Sterimol/B1: 2.47416	Sterimol/B2: 2.58461	Sterimol/B3: 3.00314
Sterimol/B4: 5.88702	Sterimol/L: 11.297

Surface and Volume Properties
Accessible surface: 353.767	Positive charged surface: 204.764	Negative charged surface: 144.284	Volume: 159.375
Hydrophobic surface: 243.254	Hydrophilic surface: 110.513

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.