MMsINC Database Search


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MMsINC code: MMs03217102

Type: Neutral
Formula: C₈H₉NO₂

SMILES:

Oc1cc2CCNc2cc1O

InChI:

InChI=1/C8H9NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h3-4,9-11H,1-2H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.319 kcal/mol

Physical Properties
Molecular Weight: 151.165 g/mol	logS: -0.64131	SlogP: 1.06577	Reactive groups: 0

Topological Properties
Globularity: 0.0441358	Sterimol/B1: 2.40377	Sterimol/B2: 2.501	Sterimol/B3: 2.56056
Sterimol/B4: 5.32163	Sterimol/L: 9.77856

Surface and Volume Properties
Accessible surface: 332.868	Positive charged surface: 244.112	Negative charged surface: 88.7561	Volume: 141.25
Hydrophobic surface: 190.448	Hydrophilic surface: 142.42

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.