MMsINC Database Search


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MMsINC code: MMs01771316

Type: Neutral
Formula: C₁₀H₉NO₂

SMILES:

O1CCc2c(cncc2C=C)C1=O

InChI:

InChI=1/C10H9NO2/c1-2-7-5-11-6-9-8(7)3-4-13-10(9)12/h2,5-6H,1,3-4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.538 kcal/mol

Physical Properties
Molecular Weight: 175.187 g/mol	logS: -1.47558	SlogP: 1.43747	Reactive groups: 0

Topological Properties
Globularity: 0.0349137	Sterimol/B1: 2.75774	Sterimol/B2: 2.75933	Sterimol/B3: 3.37095
Sterimol/B4: 5.2724	Sterimol/L: 10.7454

Surface and Volume Properties
Accessible surface: 350.329	Positive charged surface: 229.042	Negative charged surface: 121.287	Volume: 166.75
Hydrophobic surface: 234.536	Hydrophilic surface: 115.793

Pharmacophoric Properties
Hydrogen bond donors: 0	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.