MMsINC Database Search


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MMsINC code: MMs03216117

Type: Neutral
Formula: C₈H₁₁NO

SMILES:

O(C)c1cc(ccc1N)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8835 kcal/mol

Physical Properties
Molecular Weight: 137.182 g/mol	logS: -1.63006	SlogP: 1.58582	Reactive groups: 0

Topological Properties
Globularity: 0.0355468	Sterimol/B1: 2.37539	Sterimol/B2: 2.51219	Sterimol/B3: 3.07145
Sterimol/B4: 5.52358	Sterimol/L: 9.65644

Surface and Volume Properties
Accessible surface: 337.727	Positive charged surface: 247.486	Negative charged surface: 90.2412	Volume: 146
Hydrophobic surface: 273.178	Hydrophilic surface: 64.549

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.