MMsINC Database Search


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MMsINC code: MMs00005106

Type: Neutral
Formula: C₉H₉NO₂

SMILES:

O(C)c1c(cccc1OC)C#N

InChI:

InChI=1/C9H9NO2/c1-11-8-5-3-4-7(6-10)9(8)12-2/h3-5H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2899 kcal/mol

Physical Properties
Molecular Weight: 163.176 g/mol	logS: -1.83657	SlogP: 1.57548	Reactive groups: 0

Topological Properties
Globularity: 0.0570999	Sterimol/B1: 2.34737	Sterimol/B2: 2.61887	Sterimol/B3: 3.88227
Sterimol/B4: 5.58352	Sterimol/L: 10.9906

Surface and Volume Properties
Accessible surface: 361.015	Positive charged surface: 251.035	Negative charged surface: 109.98	Volume: 162
Hydrophobic surface: 279.027	Hydrophilic surface: 81.988

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.