MMsINC Database Search


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MMsINC code: MMs02293712

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9298 kcal/mol

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

Topological Properties
Globularity: 0.0346138	Sterimol/B1: 3.02864	Sterimol/B2: 3.20594	Sterimol/B3: 3.55566
Sterimol/B4: 4.7124	Sterimol/L: 15.2405

Surface and Volume Properties
Accessible surface: 494.824	Positive charged surface: 299.707	Negative charged surface: 195.118	Volume: 232.125
Hydrophobic surface: 226.512	Hydrophilic surface: 268.312

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

MMs02293713
NCID-ZINC01655078