MMsINC Database Search


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MMsINC code: MMs00739235

Type: Neutral
Formula: C₁₅H₁₈N₂O₄

SMILES:

OC(=O)CCNC(=O)C(NC(=O)c1ccccc1)=C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7031 kcal/mol

Physical Properties
Molecular Weight: 290.319 g/mol	logS: -2.17702	SlogP: 1.3012	Reactive groups: 0

Topological Properties
Globularity: 0.0795228	Sterimol/B1: 3.02632	Sterimol/B2: 3.15884	Sterimol/B3: 3.69653
Sterimol/B4: 8.9133	Sterimol/L: 14.0544

Surface and Volume Properties
Accessible surface: 542.239	Positive charged surface: 326.592	Negative charged surface: 215.647	Volume: 277
Hydrophobic surface: 389.15	Hydrophilic surface: 153.089

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00739236
CHEMBRIDGE-ZINC02901736