MMsINC Database Search


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MMsINC code: MMs00320651

Type: Neutral
Formula: C₁₈H₂₀N₂O₅

SMILES:

O1CCCC1CN(CC1=Cc2c(NC1=O)cc1OCOc1c2)C(=O)C

InChI:

InChI=1/C18H20N2O5/c1-11(21)20(9-14-3-2-4-23-14)8-13-5-12-6-16-17(25-10-24-16)7-15(12)19-18(13)22/h5-7,14H,2-4,8-10H2,1H3,(H,19,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.455 kcal/mol

Physical Properties
Molecular Weight: 344.367 g/mol	logS: -2.94884	SlogP: 1.7783	Reactive groups: 0

Topological Properties
Globularity: 0.0550115	Sterimol/B1: 2.31775	Sterimol/B2: 2.87216	Sterimol/B3: 4.9622
Sterimol/B4: 6.43982	Sterimol/L: 17.029

Surface and Volume Properties
Accessible surface: 561.421	Positive charged surface: 403.555	Negative charged surface: 157.866	Volume: 314.5
Hydrophobic surface: 416.295	Hydrophilic surface: 145.126

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.