MMsINC Database Search


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MMsINC code: MMs03699866

Type: Neutral
Formula: C₁₇H₁₉NO₃

SMILES:

Oc1ccc(cc1)\C=C\C1N(C=CC=C1)CC(OCC)=O

InChI:

InChI=1/C17H19NO3/c1-2-21-17(20)13-18-12-4-3-5-15(18)9-6-14-7-10-16(19)11-8-14/h3-12,15,19H,2,13H2,1H3/b9-6+/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3133 kcal/mol

Physical Properties
Molecular Weight: 285.343 g/mol	logS: -3.06281	SlogP: 2.7226	Reactive groups: 1

Topological Properties
Globularity: 0.152975	Sterimol/B1: 2.40449	Sterimol/B2: 3.51626	Sterimol/B3: 3.82819
Sterimol/B4: 11.1176	Sterimol/L: 13.5811

Surface and Volume Properties
Accessible surface: 556.361	Positive charged surface: 369.542	Negative charged surface: 186.819	Volume: 290.125
Hydrophobic surface: 436.378	Hydrophilic surface: 119.983

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.