MMsINC Database Search


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MMsINC code: MMs00282927

Type: Neutral
Formula: C₁₂H₁₉NO₂

SMILES:

O(CC)c1cc(ccc1OCC)C(N)C

InChI:

InChI=1/C12H19NO2/c1-4-14-11-7-6-10(9(3)13)8-12(11)15-5-2/h6-9H,4-5,13H2,1-3H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2601 kcal/mol

Physical Properties
Molecular Weight: 209.289 g/mol	logS: -2.13219	SlogP: 2.5992	Reactive groups: 0

Topological Properties
Globularity: 0.0673625	Sterimol/B1: 2.49391	Sterimol/B2: 3.13559	Sterimol/B3: 3.34812
Sterimol/B4: 8.5759	Sterimol/L: 12.8181

Surface and Volume Properties
Accessible surface: 474.38	Positive charged surface: 346.415	Negative charged surface: 127.965	Volume: 224.25
Hydrophobic surface: 342.343	Hydrophilic surface: 132.037

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00282928
ASINEX-ZINC02994572