MMsINC Database Search


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MMsINC code: MMs00007270

Type: Neutral
Formula: C₈H₁₁NO

SMILES:

O(C)c1cc(C)c(N)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7506 kcal/mol

Physical Properties
Molecular Weight: 137.182 g/mol	logS: -1.31661	SlogP: 1.58582	Reactive groups: 0

Topological Properties
Globularity: 0.0249288	Sterimol/B1: 2.37879	Sterimol/B2: 2.43077	Sterimol/B3: 2.51202
Sterimol/B4: 5.49226	Sterimol/L: 10.6832

Surface and Volume Properties
Accessible surface: 335.882	Positive charged surface: 241.099	Negative charged surface: 94.7838	Volume: 146.625
Hydrophobic surface: 274.368	Hydrophilic surface: 61.514

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.