MMsINC Database Search


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MMsINC code: MMs02445788

Type: Neutral
Formula: C₁₃H₁₅NO₆

SMILES:

O1N(C(=O)c2ccccc2)C(C)C(O)C(O)C1C(O)=O

InChI:

InChI=1/C13H15NO6/c1-7-9(15)10(16)11(13(18)19)20-14(7)12(17)8-5-3-2-4-6-8/h2-7,9-11,15-16H,1H3,(H,18,19)/t7-,9-,10+,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.066 kcal/mol

Physical Properties
Molecular Weight: 281.264 g/mol	logS: -1.74639	SlogP: -0.3625	Reactive groups: 1

Topological Properties
Globularity: 0.129293	Sterimol/B1: 2.04615	Sterimol/B2: 2.44645	Sterimol/B3: 5.4824
Sterimol/B4: 7.64599	Sterimol/L: 11.9613

Surface and Volume Properties
Accessible surface: 459.505	Positive charged surface: 275.779	Negative charged surface: 183.726	Volume: 244.875
Hydrophobic surface: 253.684	Hydrophilic surface: 205.821

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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

MMs02445789
NCID-ZINC05179361