MMsINC Database Search


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MMsINC code: MMs02553336

Type: Neutral
Formula: C₈H₁₁NO

SMILES:

OC(C)c1ccc(nc1)C

InChI:

InChI=1/C8H11NO/c1-6-3-4-8(5-9-6)7(2)10/h3-5,7,10H,1-2H3/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8508 kcal/mol

Physical Properties
Molecular Weight: 137.182 g/mol	logS: -0.53836	SlogP: 1.53882	Reactive groups: 0

Topological Properties
Globularity: 0.085778	Sterimol/B1: 2.68236	Sterimol/B2: 3.17474	Sterimol/B3: 3.2245
Sterimol/B4: 4.02364	Sterimol/L: 10.9222

Surface and Volume Properties
Accessible surface: 335.173	Positive charged surface: 220.849	Negative charged surface: 114.325	Volume: 145.125
Hydrophobic surface: 258.927	Hydrophilic surface: 76.246

Pharmacophoric Properties
Hydrogen bond donors: 1	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.