MMsINC Database Search


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MMsINC code: MMs00838269

Type: Neutral
Formula: C₁₆H₁₉NO₆

SMILES:

OC1(CC(=O)C(C(OC)=O)C(C1C(OC)=O)c1cccnc1)C

InChI:

InChI=1/C16H19NO6/c1-16(21)7-10(18)12(14(19)22-2)11(13(16)15(20)23-3)9-5-4-6-17-8-9/h4-6,8,11-13,21H,7H2,1-3H3/t11-,12+,13+,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4673 kcal/mol

Physical Properties
Molecular Weight: 321.329 g/mol	logS: -0.85241	SlogP: 0.4674	Reactive groups: 0

Topological Properties
Globularity: 0.294049	Sterimol/B1: 3.57184	Sterimol/B2: 4.11034	Sterimol/B3: 5.2069
Sterimol/B4: 6.94658	Sterimol/L: 11.8006

Surface and Volume Properties
Accessible surface: 521.532	Positive charged surface: 397.004	Negative charged surface: 124.527	Volume: 288.875
Hydrophobic surface: 387.647	Hydrophilic surface: 133.885

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