MMsINC Database Search


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MMsINC code: MMs01474600

Type: Neutral
Formula: C₁₈H₂₀N₂O₅

SMILES:

O1CCCC1CNC(=O)COC(=O)c1c(noc1C)-c1ccccc1

InChI:

InChI=1/C18H20N2O5/c1-12-16(17(20-25-12)13-6-3-2-4-7-13)18(22)24-11-15(21)19-10-14-8-5-9-23-14/h2-4,6-7,14H,5,8-11H2,1H3,(H,19,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7558 kcal/mol

Physical Properties
Molecular Weight: 344.367 g/mol	logS: -3.98912	SlogP: 2.10202	Reactive groups: 0

Topological Properties
Globularity: 0.0352516	Sterimol/B1: 2.28763	Sterimol/B2: 3.14271	Sterimol/B3: 3.8941
Sterimol/B4: 10.219	Sterimol/L: 17.8753

Surface and Volume Properties
Accessible surface: 629.74	Positive charged surface: 389.892	Negative charged surface: 239.848	Volume: 322.625
Hydrophobic surface: 510.291	Hydrophilic surface: 119.449

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.