MMsINC Database Search


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MMsINC code: MMs00261005

Type: Neutral
Formula: C₈H₁₁NO₂

SMILES:

O(CCO)c1cc(N)ccc1

InChI:

InChI=1/C8H11NO2/c9-7-2-1-3-8(6-7)11-5-4-10/h1-3,6,10H,4-5,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1658 kcal/mol

Physical Properties
Molecular Weight: 153.181 g/mol	logS: -0.9536	SlogP: 0.6399	Reactive groups: 0

Topological Properties
Globularity: 0.0279893	Sterimol/B1: 2.54492	Sterimol/B2: 2.5979	Sterimol/B3: 2.71575
Sterimol/B4: 5.41912	Sterimol/L: 11.6883

Surface and Volume Properties
Accessible surface: 361.965	Positive charged surface: 256.793	Negative charged surface: 105.173	Volume: 152.25
Hydrophobic surface: 240.84	Hydrophilic surface: 121.125

Pharmacophoric Properties
Hydrogen bond donors: 2	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.