MMsINC Database Search


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MMsINC code: MMs00233719

Type: Neutral
Formula: C₁₅H₂₀N₂O₅

SMILES:

O(C)c1c(cccc1OC)CN1CCNC(=O)C1CC(O)=O

InChI:

InChI=1/C15H20N2O5/c1-21-12-5-3-4-10(14(12)22-2)9-17-7-6-16-15(20)11(17)8-13(18)19/h3-5,11H,6-9H2,1-2H3,(H,16,20)(H,18,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6529 kcal/mol

Physical Properties
Molecular Weight: 308.334 g/mol	logS: -1.55626	SlogP: 0.7453	Reactive groups: 0

Topological Properties
Globularity: 0.181937	Sterimol/B1: 2.39637	Sterimol/B2: 4.68055	Sterimol/B3: 5.00569
Sterimol/B4: 5.15763	Sterimol/L: 13.4824

Surface and Volume Properties
Accessible surface: 502.02	Positive charged surface: 387.461	Negative charged surface: 114.559	Volume: 286.75
Hydrophobic surface: 364.827	Hydrophilic surface: 137.193

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.