MMsINC Database Search


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MMsINC code: MMs02123854

Type: Neutral
Formula: C₁₅H₁₈N₂O₄

SMILES:

O=C1Nc2c(N(C(=O)CC(OCC)=O)C1CC)cccc2

InChI:

InChI=1/C15H18N2O4/c1-3-11-15(20)16-10-7-5-6-8-12(10)17(11)13(18)9-14(19)21-4-2/h5-8,11H,3-4,9H2,1-2H3,(H,16,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6971 kcal/mol

Physical Properties
Molecular Weight: 290.319 g/mol	logS: -2.97819	SlogP: 1.7035	Reactive groups: 1

Topological Properties
Globularity: 0.104166	Sterimol/B1: 2.40674	Sterimol/B2: 2.66879	Sterimol/B3: 5.83573
Sterimol/B4: 7.0071	Sterimol/L: 15.592

Surface and Volume Properties
Accessible surface: 520.322	Positive charged surface: 328.168	Negative charged surface: 192.154	Volume: 270.875
Hydrophobic surface: 354.104	Hydrophilic surface: 166.218

Pharmacophoric Properties
Hydrogen bond donors: 1	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.