MMsINC Database Search


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MMsINC code: MMs02660324

Type: Neutral
Formula: C₁₁H₁₃NO

SMILES:

O(C)c1c2c([nH]c(C)c2C)ccc1

InChI:

InChI=1/C11H13NO/c1-7-8(2)12-9-5-4-6-10(13-3)11(7)9/h4-6,12H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2487 kcal/mol

Physical Properties
Molecular Weight: 175.231 g/mol	logS: -2.19902	SlogP: 2.79334	Reactive groups: 0

Topological Properties
Globularity: 0.0283914	Sterimol/B1: 2.08067	Sterimol/B2: 2.51227	Sterimol/B3: 2.52489
Sterimol/B4: 7.18677	Sterimol/L: 10.9387

Surface and Volume Properties
Accessible surface: 387.817	Positive charged surface: 265.279	Negative charged surface: 116.733	Volume: 186.75
Hydrophobic surface: 357.214	Hydrophilic surface: 30.603

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.