MMsINC Database Search


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MMsINC code: MMs02216629

Type: Neutral
Formula: C₁₀H₁₁NO₂

SMILES:

Oc1cc2c([nH]cc2CCO)cc1

InChI:

InChI=1/C10H11NO2/c12-4-3-7-6-11-10-2-1-8(13)5-9(7)10/h1-2,5-6,11-13H,3-4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.2474 kcal/mol

Physical Properties
Molecular Weight: 177.203 g/mol	logS: -1.14532	SlogP: 1.40827	Reactive groups: 0

Topological Properties
Globularity: 0.0652106	Sterimol/B1: 2.5971	Sterimol/B2: 3.05909	Sterimol/B3: 4.13329
Sterimol/B4: 4.84323	Sterimol/L: 11.4338

Surface and Volume Properties
Accessible surface: 379.089	Positive charged surface: 249.722	Negative charged surface: 124.645	Volume: 172.25
Hydrophobic surface: 226.482	Hydrophilic surface: 152.607

Pharmacophoric Properties
Hydrogen bond donors: 3	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.