MMsINC Database Search


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MMsINC code: MMs00137767

Type: Neutral
Formula: C₁₅H₁₈N₂O₄

SMILES:

O(CC(=O)N)c1cc2c(n(C)c(C)c2C(OCC)=O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6583 kcal/mol

Physical Properties
Molecular Weight: 290.319 g/mol	logS: -2.92006	SlogP: 1.88672	Reactive groups: 0

Topological Properties
Globularity: 0.0382357	Sterimol/B1: 2.11028	Sterimol/B2: 2.35119	Sterimol/B3: 4.70332
Sterimol/B4: 9.43775	Sterimol/L: 14.9794

Surface and Volume Properties
Accessible surface: 556.332	Positive charged surface: 365.407	Negative charged surface: 185.226	Volume: 276
Hydrophobic surface: 373.636	Hydrophilic surface: 182.696

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: no related molecules available.