MMsINC Database Search


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MMsINC code: MMs02853630

Type: Neutral
Formula: C₈H₁₁NO

SMILES:

OC(N)Cc1ccccc1

InChI:

InChI=1/C8H11NO/c9-8(10)6-7-4-2-1-3-5-7/h1-5,8,10H,6,9H2/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.7852 kcal/mol

Physical Properties
Molecular Weight: 137.182 g/mol	logS: -0.78946	SlogP: 0.50617	Reactive groups: 0

Topological Properties
Globularity: 0.0859225	Sterimol/B1: 2.63117	Sterimol/B2: 3.17717	Sterimol/B3: 3.59471
Sterimol/B4: 3.82912	Sterimol/L: 10.9246

Surface and Volume Properties
Accessible surface: 333.474	Positive charged surface: 208.147	Negative charged surface: 125.328	Volume: 145.375
Hydrophobic surface: 229.225	Hydrophilic surface: 104.249

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.