MMsINC Database Search


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MMsINC code: MMs02175852

Type: Neutral
Formula: C₈H₁₁NO

SMILES:

[O-][n+]1c(cc(cc1C)C)C

InChI:

InChI=1/C8H11NO/c1-6-4-7(2)9(10)8(3)5-6/h4-5H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1693 kcal/mol

Physical Properties
Molecular Weight: 137.182 g/mol	logS: -1.56073	SlogP: 1.24526	Reactive groups: 0

Topological Properties
Globularity: 0.0595267	Sterimol/B1: 2.51221	Sterimol/B2: 2.51603	Sterimol/B3: 4.69668
Sterimol/B4: 4.7007	Sterimol/L: 9.43562

Surface and Volume Properties
Accessible surface: 334.54	Positive charged surface: 193.146	Negative charged surface: 141.394	Volume: 145.5
Hydrophobic surface: 307.076	Hydrophilic surface: 27.464

Pharmacophoric Properties
Hydrogen bond donors: 0	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.