MMsINC Database Search


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MMsINC code: MMs00003533

Type: Neutral
Formula: C₁₀H₉NO₂

SMILES:

O1c2c(ccc(N)c2)C(=CC1=O)C

InChI:

InChI=1/C10H9NO2/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0458 kcal/mol

Physical Properties
Molecular Weight: 175.187 g/mol	logS: -2.82228	SlogP: 1.5911	Reactive groups: 0

Topological Properties
Globularity: 0.0117321	Sterimol/B1: 2.24695	Sterimol/B2: 2.37321	Sterimol/B3: 2.37688
Sterimol/B4: 6.5064	Sterimol/L: 10.8467

Surface and Volume Properties
Accessible surface: 354.519	Positive charged surface: 203.829	Negative charged surface: 150.69	Volume: 166.875
Hydrophobic surface: 227.839	Hydrophilic surface: 126.68

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.