MMsINC Database Search


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MMsINC code: MMs03849178

Type: Neutral
Formula: C₁₈H₂₀N₂O₅

SMILES:

O(C)c1cc(ccc1OC)C1N2C(C3C1C(=O)N(C)C3=O)CCC2=O

InChI:

InChI=1/C18H20N2O5/c1-19-17(22)14-10-5-7-13(21)20(10)16(15(14)18(19)23)9-4-6-11(24-2)12(8-9)25-3/h4,6,8,10,14-16H,5,7H2,1-3H3/t10-,14-,15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9278 kcal/mol

Physical Properties
Molecular Weight: 344.367 g/mol	logS: -2.02284	SlogP: 1.076	Reactive groups: 0

Topological Properties
Globularity: 0.307759	Sterimol/B1: 2.02768	Sterimol/B2: 3.27388	Sterimol/B3: 5.70611
Sterimol/B4: 8.55239	Sterimol/L: 12.7394

Surface and Volume Properties
Accessible surface: 554.969	Positive charged surface: 427.855	Negative charged surface: 127.114	Volume: 310.75
Hydrophobic surface: 439.736	Hydrophilic surface: 115.233

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.