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MMsINC code: MMs03506642

Type: Neutral
Formula: C₁₆H₁₉NO₅

SMILES:

OC(=O)C1N(c2c(C1)cccc2)C(=O)C(CC(C(O)=O)C)C

InChI:

InChI=1/C16H19NO5/c1-9(7-10(2)15(19)20)14(18)17-12-6-4-3-5-11(12)8-13(17)16(21)22/h3-6,9-10,13H,7-8H2,1-2H3,(H,19,20)(H,21,22)/t9-,10-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2012 kcal/mol

Physical Properties
Molecular Weight: 305.33 g/mol	logS: -2.02568	SlogP: 1.77577	Reactive groups: 0

Topological Properties
Globularity: 0.104842	Sterimol/B1: 2.37314	Sterimol/B2: 4.69074	Sterimol/B3: 5.35682
Sterimol/B4: 6.34734	Sterimol/L: 14.3306

Surface and Volume Properties
Accessible surface: 517.288	Positive charged surface: 307.312	Negative charged surface: 209.976	Volume: 280
Hydrophobic surface: 286.209	Hydrophilic surface: 231.079

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs03506643
PUBCHEM-ZINC06036746