MMsINC Database Search


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MMsINC code: MMs00239022

Type: Neutral
Formula: C₁₅H₁₈N₂O₄

SMILES:

o1c2cc(n(c2cc1C)CC(=O)NC1CC1)C(OCC)=O

InChI:

InChI=1/C15H18N2O4/c1-3-20-15(19)12-7-13-11(6-9(2)21-13)17(12)8-14(18)16-10-4-5-10/h6-7,10H,3-5,8H2,1-2H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7032 kcal/mol

Physical Properties
Molecular Weight: 290.319 g/mol	logS: -3.03644	SlogP: 2.26442	Reactive groups: 0

Topological Properties
Globularity: 0.0680304	Sterimol/B1: 2.65349	Sterimol/B2: 3.10858	Sterimol/B3: 3.78081
Sterimol/B4: 8.68608	Sterimol/L: 14.1858

Surface and Volume Properties
Accessible surface: 540.94	Positive charged surface: 348.808	Negative charged surface: 192.132	Volume: 279.75
Hydrophobic surface: 394.984	Hydrophilic surface: 145.956

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.