MMsINC Database Search


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

MMsINC code: MMs00794789

Type: Neutral
Formula: C₁₅H₁₃NO₅

SMILES:

O(C)c1ccc(cc1)C(=O)Nc1ccc(O)cc1C(O)=O

InChI:

InChI=1/C15H13NO5/c1-21-11-5-2-9(3-6-11)14(18)16-13-7-4-10(17)8-12(13)15(19)20/h2-8,17H,1H3,(H,16,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4137 kcal/mol

Physical Properties
Molecular Weight: 287.271 g/mol	logS: -3.0127	SlogP: 2.3513	Reactive groups: 0

Topological Properties
Globularity: 0.0166969	Sterimol/B1: 2.513	Sterimol/B2: 2.93626	Sterimol/B3: 4.52899
Sterimol/B4: 5.26287	Sterimol/L: 16.7001

Surface and Volume Properties
Accessible surface: 505.605	Positive charged surface: 316.203	Negative charged surface: 189.403	Volume: 257.625
Hydrophobic surface: 331.727	Hydrophilic surface: 173.878

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs00794790
CHEMBRIDGE-ZINC04831988