MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00270174

Type: Neutral
Formula: C₁₅H₁₅NO₆

SMILES:

O=C1N(C(CCCC)C(O)=O)C(=O)c2c1cc(cc2)C(O)=O

InChI:

InChI=1/C15H15NO6/c1-2-3-4-11(15(21)22)16-12(17)9-6-5-8(14(19)20)7-10(9)13(16)18/h5-7,11H,2-4H2,1H3,(H,19,20)(H,21,22)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7941 kcal/mol

Physical Properties
Molecular Weight: 305.286 g/mol	logS: -3.45939	SlogP: 1.6242	Reactive groups: 0

Topological Properties
Globularity: 0.117914	Sterimol/B1: 2.10485	Sterimol/B2: 4.09829	Sterimol/B3: 4.28184
Sterimol/B4: 8.914	Sterimol/L: 14.5734

Surface and Volume Properties
Accessible surface: 525.583	Positive charged surface: 306.696	Negative charged surface: 218.887	Volume: 270
Hydrophobic surface: 258.652	Hydrophilic surface: 266.931

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00270175
ASINEX-ZINC02360901