MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03211401

Type: Neutral
Formula: C₁₄H₁₉NO₃

SMILES:

Oc1cc(N(CC)CC)ccc1\C=C(/C(O)=O)\C

InChI:

InChI=1/C14H19NO3/c1-4-15(5-2)12-7-6-11(13(16)9-12)8-10(3)14(17)18/h6-9,16H,4-5H2,1-3H3,(H,17,18)/b10-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3055 kcal/mol

Physical Properties
Molecular Weight: 249.31 g/mol	logS: -2.09693	SlogP: 2.7263	Reactive groups: 0

Topological Properties
Globularity: 0.0654406	Sterimol/B1: 2.42638	Sterimol/B2: 2.5034	Sterimol/B3: 3.4222
Sterimol/B4: 7.0625	Sterimol/L: 13.5769

Surface and Volume Properties
Accessible surface: 485.898	Positive charged surface: 336.285	Negative charged surface: 149.613	Volume: 251.625
Hydrophobic surface: 308.436	Hydrophilic surface: 177.462

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.