MMsINC Database Search


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MMsINC code: MMs02337760

Type: Neutral
Formula: C₁₅H₁₇NO₇

SMILES:

OC(=O)c1ccccc1C(=O)NC(CCC(O)=O)CCC(O)=O

InChI:

InChI=1/C15H17NO7/c17-12(18)7-5-9(6-8-13(19)20)16-14(21)10-3-1-2-4-11(10)15(22)23/h1-4,9H,5-8H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6617 kcal/mol

Physical Properties
Molecular Weight: 323.301 g/mol	logS: -1.65947	SlogP: 1.2128	Reactive groups: 0

Topological Properties
Globularity: 0.219074	Sterimol/B1: 2.46781	Sterimol/B2: 6.78544	Sterimol/B3: 6.80299
Sterimol/B4: 6.92104	Sterimol/L: 12.9537

Surface and Volume Properties
Accessible surface: 554.745	Positive charged surface: 336.301	Negative charged surface: 218.444	Volume: 283.25
Hydrophobic surface: 258.437	Hydrophilic surface: 296.308

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs02337761
NCID-ZINC01710550