MMsINC Database Search


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MMsINC code: MMs02617489

Type: Neutral
Formula: C₁₉H₂₈N₂O₆

SMILES:

O(C)c1cc(ccc1OC)C(N1CCN(CC1)C(OC(C)(C)C)=O)C(O)=O

InChI:

InChI=1/C19H28N2O6/c1-19(2,3)27-18(24)21-10-8-20(9-11-21)16(17(22)23)13-6-7-14(25-4)15(12-13)26-5/h6-7,12,16H,8-11H2,1-5H3,(H,22,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.339 kcal/mol

Physical Properties
Molecular Weight: 380.441 g/mol	logS: -2.6268	SlogP: 2.4777	Reactive groups: 0

Topological Properties
Globularity: 0.109221	Sterimol/B1: 2.14282	Sterimol/B2: 3.42212	Sterimol/B3: 6.5485
Sterimol/B4: 6.90025	Sterimol/L: 18.5383

Surface and Volume Properties
Accessible surface: 654.591	Positive charged surface: 509.899	Negative charged surface: 144.692	Volume: 365.875
Hydrophobic surface: 490.032	Hydrophilic surface: 164.559

Pharmacophoric Properties
Hydrogen bond donors: 2	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.