MMsINC Database Search


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MMsINC code: MMs02325686

Type: Neutral
Formula: C₁₀H₁₁NO

SMILES:

OCc1c2c(n(c1)C)cccc2

InChI:

InChI=1/C10H11NO/c1-11-6-8(7-12)9-4-2-3-5-10(9)11/h2-6,12H,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.4788 kcal/mol

Physical Properties
Molecular Weight: 161.204 g/mol	logS: -1.33981	SlogP: 2.2962	Reactive groups: 0

Topological Properties
Globularity: 0.028061	Sterimol/B1: 2.14355	Sterimol/B2: 2.37618	Sterimol/B3: 2.51286
Sterimol/B4: 7.60697	Sterimol/L: 11.1974

Surface and Volume Properties
Accessible surface: 364.736	Positive charged surface: 244.739	Negative charged surface: 114.433	Volume: 167.875
Hydrophobic surface: 290.062	Hydrophilic surface: 74.674

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.