MMsINC Database Search


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MMsINC code: MMs00005703

Type: Neutral
Formula: C₈H₁₁NO

SMILES:

O(CC)c1ccccc1N

InChI:

InChI=1/C8H11NO/c1-2-10-8-6-4-3-5-7(8)9/h3-6H,2,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1179 kcal/mol

Physical Properties
Molecular Weight: 137.182 g/mol	logS: -1.48335	SlogP: 1.6675	Reactive groups: 0

Topological Properties
Globularity: 0.0257018	Sterimol/B1: 2.37643	Sterimol/B2: 2.37802	Sterimol/B3: 4.11884
Sterimol/B4: 4.46184	Sterimol/L: 11.0791

Surface and Volume Properties
Accessible surface: 338.997	Positive charged surface: 233.48	Negative charged surface: 105.518	Volume: 145.875
Hydrophobic surface: 256.769	Hydrophilic surface: 82.228

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.