MMsINC Database Search


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MMsINC code: MMs00021018

Type: Neutral
Formula: C₈H₁₁NO

SMILES:

OC(C)c1ccc(N)cc1

InChI:

InChI=1/C8H11NO/c1-6(10)7-2-4-8(9)5-3-7/h2-6,10H,9H2,1H3/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4993 kcal/mol

Physical Properties
Molecular Weight: 137.182 g/mol	logS: -1.20399	SlogP: 1.4176	Reactive groups: 0

Topological Properties
Globularity: 0.0888539	Sterimol/B1: 2.13433	Sterimol/B2: 3.62524	Sterimol/B3: 3.76372
Sterimol/B4: 4.00541	Sterimol/L: 10.8018

Surface and Volume Properties
Accessible surface: 333.731	Positive charged surface: 221.413	Negative charged surface: 112.317	Volume: 144.5
Hydrophobic surface: 205.513	Hydrophilic surface: 128.218

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.