MMsINC Database Search


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MMsINC code: MMs02293710

Type: Neutral
Formula: C₁₂H₁₃NO₆

SMILES:

Oc1cc(ccc1O)\C=C\C(=O)NC(C(O)=O)CO

InChI:

InChI=1/C12H13NO6/c14-6-8(12(18)19)13-11(17)4-2-7-1-3-9(15)10(16)5-7/h1-5,8,14-16H,6H2,(H,13,17)(H,18,19)/b4-2+/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9929 kcal/mol

Physical Properties
Molecular Weight: 267.237 g/mol	logS: -1.10623	SlogP: -0.3273	Reactive groups: 0

Topological Properties
Globularity: 0.0334189	Sterimol/B1: 3.02171	Sterimol/B2: 3.32923	Sterimol/B3: 3.50685
Sterimol/B4: 4.73344	Sterimol/L: 15.2928

Surface and Volume Properties
Accessible surface: 494.442	Positive charged surface: 299.728	Negative charged surface: 194.714	Volume: 233.75
Hydrophobic surface: 226.161	Hydrophilic surface: 268.281

Pharmacophoric Properties
Hydrogen bond donors: 6	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

MMs02293711
NCID-ZINC01655076