MMsINC Database Search


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MMsINC code: MMs02213950

Type: Neutral
Formula: C₁₀H₉NO₂

SMILES:

O1c2c(OCC1CC#N)cccc2

InChI:

InChI=1/C10H9NO2/c11-6-5-8-7-12-9-3-1-2-4-10(9)13-8/h1-4,8H,5,7H2/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5151 kcal/mol

Physical Properties
Molecular Weight: 175.187 g/mol	logS: -1.89377	SlogP: 1.74008	Reactive groups: 0

Topological Properties
Globularity: 0.0494872	Sterimol/B1: 2.75011	Sterimol/B2: 2.90851	Sterimol/B3: 3.67614
Sterimol/B4: 4.48089	Sterimol/L: 11.6296

Surface and Volume Properties
Accessible surface: 376.122	Positive charged surface: 233.285	Negative charged surface: 142.837	Volume: 168.125
Hydrophobic surface: 281.616	Hydrophilic surface: 94.506

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.