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MMsINC code: MMs01753530

Type: Neutral
Formula: C₁₅H₁₇NO₆

SMILES:

O(CC)c1cc(ccc1O)C1N(CO)C(=O)C(O)=C1C(=O)C

InChI:

InChI=1/C15H17NO6/c1-3-22-11-6-9(4-5-10(11)19)13-12(8(2)18)14(20)15(21)16(13)7-17/h4-6,13,17,19-20H,3,7H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3632 kcal/mol

Physical Properties
Molecular Weight: 307.302 g/mol	logS: -1.62066	SlogP: 1.1206	Reactive groups: 1

Topological Properties
Globularity: 0.378448	Sterimol/B1: 3.19764	Sterimol/B2: 4.38791	Sterimol/B3: 5.9555
Sterimol/B4: 6.40796	Sterimol/L: 12.132

Surface and Volume Properties
Accessible surface: 519.974	Positive charged surface: 349.666	Negative charged surface: 170.308	Volume: 276.375
Hydrophobic surface: 274.734	Hydrophilic surface: 245.24

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs01753531
IBS-ZINC00549155