MMsINC Database Search


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MMsINC code: MMs00079020

Type: Neutral
Formula: C₁₅H₁₈N₂O₄

SMILES:

Oc1cc(ccc1)C1NC(=O)N(C)C(C)=C1C(OCC)=O

InChI:

InChI=1/C15H18N2O4/c1-4-21-14(19)12-9(2)17(3)15(20)16-13(12)10-6-5-7-11(18)8-10/h5-8,13,18H,4H2,1-3H3,(H,16,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2504 kcal/mol

Physical Properties
Molecular Weight: 290.319 g/mol	logS: -2.37683	SlogP: 2.0209	Reactive groups: 0

Topological Properties
Globularity: 0.129851	Sterimol/B1: 2.72981	Sterimol/B2: 3.22391	Sterimol/B3: 4.07895
Sterimol/B4: 7.12659	Sterimol/L: 12.5459

Surface and Volume Properties
Accessible surface: 495.162	Positive charged surface: 342.951	Negative charged surface: 152.211	Volume: 273.5
Hydrophobic surface: 350.019	Hydrophilic surface: 145.143

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.