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MMsINC code: MMs02266498

Type: Neutral
Formula: C₁₆H₁₉NO₅

SMILES:

O1c2c(C(=O)C=C1C)c(O)cc(O)c2C1CCN(CC1O)C

InChI:

InChI=1/C16H19NO5/c1-8-5-10(18)15-12(20)6-11(19)14(16(15)22-8)9-3-4-17(2)7-13(9)21/h5-6,9,13,19-21H,3-4,7H2,1-2H3/t9-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7442 kcal/mol

Physical Properties
Molecular Weight: 305.33 g/mol	logS: -2.0196	SlogP: 1.3567	Reactive groups: 1

Topological Properties
Globularity: 0.117141	Sterimol/B1: 1.969	Sterimol/B2: 3.54889	Sterimol/B3: 4.63776
Sterimol/B4: 8.88358	Sterimol/L: 14.0815

Surface and Volume Properties
Accessible surface: 519.381	Positive charged surface: 378.799	Negative charged surface: 140.582	Volume: 280.5
Hydrophobic surface: 365.111	Hydrophilic surface: 154.27

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02266499
NCID-ZINC01617280