MMsINC Database Search


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MMsINC code: MMs02876490

Type: Neutral
Formula: C₁₀H₁₁NO

SMILES:

O1CCN=C1c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4473 kcal/mol

Physical Properties
Molecular Weight: 161.204 g/mol	logS: -2.48414	SlogP: 1.77182	Reactive groups: 0

Topological Properties
Globularity: 0.023893	Sterimol/B1: 2.6478	Sterimol/B2: 2.71778	Sterimol/B3: 3.60701
Sterimol/B4: 3.64968	Sterimol/L: 12.0258

Surface and Volume Properties
Accessible surface: 374.528	Positive charged surface: 257.314	Negative charged surface: 117.215	Volume: 168.625
Hydrophobic surface: 343.511	Hydrophilic surface: 31.017

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.