MMsINC Database Search


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MMsINC code: MMs00915670

Type: Neutral
Formula: C₁₅H₁₈N₂O₄

SMILES:

O(CCNC(=O)Cc1c2c(n(C)c1C(O)=O)cccc2)C

InChI:

InChI=1/C15H18N2O4/c1-17-12-6-4-3-5-10(12)11(14(17)15(19)20)9-13(18)16-7-8-21-2/h3-6H,7-9H2,1-2H3,(H,16,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3347 kcal/mol

Physical Properties
Molecular Weight: 290.319 g/mol	logS: -2.04135	SlogP: 1.54077	Reactive groups: 0

Topological Properties
Globularity: 0.0496213	Sterimol/B1: 2.87706	Sterimol/B2: 3.51413	Sterimol/B3: 4.22846
Sterimol/B4: 7.44385	Sterimol/L: 15.3315

Surface and Volume Properties
Accessible surface: 544.68	Positive charged surface: 402.655	Negative charged surface: 138.401	Volume: 277.375
Hydrophobic surface: 418.076	Hydrophilic surface: 126.604

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00915671
CHEMDIV-ZINC03660288