MMsINC Database Search


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MMsINC code: MMs00864924

Type: Neutral
Formula: C₁₉H₂₅NO₆

SMILES:

OC1(CC(=O)C(C(OC)=O)C(C1C(OC)=O)c1ccc(N(C)C)cc1)C

InChI:

InChI=1/C19H25NO6/c1-19(24)10-13(21)15(17(22)25-4)14(16(19)18(23)26-5)11-6-8-12(9-7-11)20(2)3/h6-9,14-16,24H,10H2,1-5H3/t14-,15+,16-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9319 kcal/mol

Physical Properties
Molecular Weight: 363.41 g/mol	logS: -2.03796	SlogP: 1.1384	Reactive groups: 0

Topological Properties
Globularity: 0.13913	Sterimol/B1: 3.11405	Sterimol/B2: 4.34429	Sterimol/B3: 4.99466
Sterimol/B4: 9.39234	Sterimol/L: 14.5058

Surface and Volume Properties
Accessible surface: 606.157	Positive charged surface: 485.348	Negative charged surface: 120.809	Volume: 343.125
Hydrophobic surface: 489.446	Hydrophilic surface: 116.711

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.