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MMsINC code: MMs02261426

Type: Neutral
Formula: C₁₂H₁₉NO₂

SMILES:

O(CCN(CC)CC)c1cc(O)ccc1

InChI:

InChI=1/C12H19NO2/c1-3-13(4-2)8-9-15-12-7-5-6-11(14)10-12/h5-7,10,14H,3-4,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2152 kcal/mol

Physical Properties
Molecular Weight: 209.289 g/mol	logS: -1.62562	SlogP: 2.1128	Reactive groups: 0

Topological Properties
Globularity: 0.0775307	Sterimol/B1: 2.28187	Sterimol/B2: 2.64541	Sterimol/B3: 4.27136
Sterimol/B4: 5.75053	Sterimol/L: 13.2498

Surface and Volume Properties
Accessible surface: 460.819	Positive charged surface: 327.113	Negative charged surface: 133.707	Volume: 222.5
Hydrophobic surface: 363.489	Hydrophilic surface: 97.33

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

MMs02261427
NCID-ZINC01610588