MMsINC Database Search


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MMsINC code: MMs00464484

Type: Neutral
Formula: C₁₇H₂₀N₂O₄

SMILES:

O1C(N2C(CCC2=O)C(=O)NCC(C)C)c2c(cccc2)C1=O

InChI:

InChI=1/C17H20N2O4/c1-10(2)9-18-15(21)13-7-8-14(20)19(13)16-11-5-3-4-6-12(11)17(22)23-16/h3-6,10,13,16H,7-9H2,1-2H3,(H,18,21)/t13-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8062 kcal/mol

Physical Properties
Molecular Weight: 316.357 g/mol	logS: -2.97217	SlogP: 1.7143	Reactive groups: 0

Topological Properties
Globularity: 0.108296	Sterimol/B1: 3.72395	Sterimol/B2: 4.66323	Sterimol/B3: 5.14519
Sterimol/B4: 5.64549	Sterimol/L: 15.7727

Surface and Volume Properties
Accessible surface: 565.865	Positive charged surface: 348.618	Negative charged surface: 217.247	Volume: 300.5
Hydrophobic surface: 404.603	Hydrophilic surface: 161.262

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.