MMsINC Database Search


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MMsINC code: MMs02435846

Type: Neutral
Formula: C₁₁H₉NO₂

SMILES:

o1c2c(cc(O)cc2)c(CC)c1C#N

InChI:

InChI=1/C11H9NO2/c1-2-8-9-5-7(13)3-4-10(9)14-11(8)6-12/h3-5,13H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7696 kcal/mol

Physical Properties
Molecular Weight: 187.198 g/mol	logS: -3.6478	SlogP: 2.57245	Reactive groups: 0

Topological Properties
Globularity: 0.0635015	Sterimol/B1: 2.06985	Sterimol/B2: 2.27888	Sterimol/B3: 3.40075
Sterimol/B4: 5.98833	Sterimol/L: 11.2252

Surface and Volume Properties
Accessible surface: 383.718	Positive charged surface: 224.116	Negative charged surface: 154.204	Volume: 180.875
Hydrophobic surface: 224.678	Hydrophilic surface: 159.04

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.