MMsINC Database Search


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MMsINC code: MMs02214735

Type: Neutral
Formula: C₉H₁₁NO₂

SMILES:

O1CCOC1(C)c1ncccc1

InChI:

InChI=1/C9H11NO2/c1-9(11-6-7-12-9)8-4-2-3-5-10-8/h2-5H,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9832 kcal/mol

Physical Properties
Molecular Weight: 165.192 g/mol	logS: -1.07051	SlogP: 1.6126	Reactive groups: 0

Topological Properties
Globularity: 0.076403	Sterimol/B1: 1.969	Sterimol/B2: 2.86913	Sterimol/B3: 3.02158
Sterimol/B4: 5.90568	Sterimol/L: 10.8123

Surface and Volume Properties
Accessible surface: 354.494	Positive charged surface: 260.104	Negative charged surface: 94.3904	Volume: 162.75
Hydrophobic surface: 312.321	Hydrophilic surface: 42.173

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.