MMsINC Database Search


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MMsINC code: MMs02842040

Type: Neutral
Formula: C₁₁H₁₇NO

SMILES:

OCCNC(Cc1ccccc1)C

InChI:

InChI=1/C11H17NO/c1-10(12-7-8-13)9-11-5-3-2-4-6-11/h2-6,10,12-13H,7-9H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8015 kcal/mol

Physical Properties
Molecular Weight: 179.263 g/mol	logS: -1.31152	SlogP: 1.19947	Reactive groups: 0

Topological Properties
Globularity: 0.169676	Sterimol/B1: 2.46686	Sterimol/B2: 3.28298	Sterimol/B3: 3.34811
Sterimol/B4: 7.42849	Sterimol/L: 10.5493

Surface and Volume Properties
Accessible surface: 411.233	Positive charged surface: 300.818	Negative charged surface: 110.415	Volume: 200
Hydrophobic surface: 337.147	Hydrophilic surface: 74.086

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02842041
PUBCHEM-ZINC01999701