MMsINC Database Search


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MMsINC code: MMs02125360

Type: Neutral
Formula: C₁₃H₁₁NO₆

SMILES:

O=C1N(C(CCC(O)=O)C(O)=O)C(=O)c2c1cccc2

InChI:

InChI=1/C13H11NO6/c15-10(16)6-5-9(13(19)20)14-11(17)7-3-1-2-4-8(7)12(14)18/h1-4,9H,5-6H2,(H,15,16)(H,19,20)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.6129 kcal/mol

Physical Properties
Molecular Weight: 277.232 g/mol	logS: -2.0101	SlogP: 0.6006	Reactive groups: 0

Topological Properties
Globularity: 0.171318	Sterimol/B1: 3.85481	Sterimol/B2: 4.44696	Sterimol/B3: 4.67475
Sterimol/B4: 5.97673	Sterimol/L: 12.3917

Surface and Volume Properties
Accessible surface: 471.012	Positive charged surface: 248.215	Negative charged surface: 222.797	Volume: 232.875
Hydrophobic surface: 225.405	Hydrophilic surface: 245.607

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

MMs02125361
LOPAC-ZINC00056710