MMsINC Database Search


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MMsINC code: MMs00415949

Type: Neutral
Formula: C₁₈H₂₄N₂O₅

SMILES:

O1CCCC1CNC(=O)COC(=O)c1n(c2cc(oc2c1)C)C(C)C

InChI:

InChI=1/C18H24N2O5/c1-11(2)20-14-7-12(3)25-16(14)8-15(20)18(22)24-10-17(21)19-9-13-5-4-6-23-13/h7-8,11,13H,4-6,9-10H2,1-3H3,(H,19,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0307 kcal/mol

Physical Properties
Molecular Weight: 348.399 g/mol	logS: -3.50629	SlogP: 2.67112	Reactive groups: 0

Topological Properties
Globularity: 0.0300935	Sterimol/B1: 3.54508	Sterimol/B2: 3.66818	Sterimol/B3: 3.9623
Sterimol/B4: 5.17021	Sterimol/L: 20.375

Surface and Volume Properties
Accessible surface: 637.956	Positive charged surface: 446.707	Negative charged surface: 191.249	Volume: 335.875
Hydrophobic surface: 498.072	Hydrophilic surface: 139.884

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.