MMsINC Database Search


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MMsINC code: MMs00060411

Type: Neutral
Formula: C₈H₁₁NO

SMILES:

Oc1cc(C)c(cc1N)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2301 kcal/mol

Physical Properties
Molecular Weight: 137.182 g/mol	logS: -1.69165	SlogP: 1.59124	Reactive groups: 0

Topological Properties
Globularity: 0.0381204	Sterimol/B1: 2.03245	Sterimol/B2: 2.39734	Sterimol/B3: 2.59443
Sterimol/B4: 5.64151	Sterimol/L: 9.44506

Surface and Volume Properties
Accessible surface: 329.747	Positive charged surface: 217.318	Negative charged surface: 112.429	Volume: 143.375
Hydrophobic surface: 226.749	Hydrophilic surface: 102.998

Pharmacophoric Properties
Hydrogen bond donors: 2	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.