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MMsINC code: MMs02903466

Type: Neutral
Formula: C₁₄H₁₉NO₆

SMILES:

Oc1cc(ccc1O)CC(NC(OC(C)(C)C)=O)C(O)=O

InChI:

InChI=1/C14H19NO6/c1-14(2,3)21-13(20)15-9(12(18)19)6-8-4-5-10(16)11(17)7-8/h4-5,7,9,16-17H,6H2,1-3H3,(H,15,20)(H,18,19)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0966 kcal/mol

Physical Properties
Molecular Weight: 297.307 g/mol	logS: -1.92287	SlogP: 1.61817	Reactive groups: 0

Topological Properties
Globularity: 0.125844	Sterimol/B1: 3.28144	Sterimol/B2: 4.21769	Sterimol/B3: 5.41655
Sterimol/B4: 6.18568	Sterimol/L: 13.4302

Surface and Volume Properties
Accessible surface: 543.329	Positive charged surface: 343.431	Negative charged surface: 199.898	Volume: 272.25
Hydrophobic surface: 278.49	Hydrophilic surface: 264.839

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

MMs02903467
PUBCHEM-ZINC02575023