MMsINC Database Search


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

MMsINC code: MMs02357328

Type: Neutral
Formula: C₁₃H₁₃NO₄

SMILES:

OC(=O)Cc1c2c([nH]c1CCC(O)=O)cccc2

InChI:

InChI=1/C13H13NO4/c15-12(16)6-5-11-9(7-13(17)18)8-3-1-2-4-10(8)14-11/h1-4,14H,5-7H2,(H,15,16)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.6635 kcal/mol

Physical Properties
Molecular Weight: 247.25 g/mol	logS: -1.77136	SlogP: 1.81214	Reactive groups: 0

Topological Properties
Globularity: 0.0809075	Sterimol/B1: 2.94871	Sterimol/B2: 3.30366	Sterimol/B3: 4.7355
Sterimol/B4: 4.93736	Sterimol/L: 13.7915

Surface and Volume Properties
Accessible surface: 456.026	Positive charged surface: 268.018	Negative charged surface: 184.398	Volume: 225
Hydrophobic surface: 250.945	Hydrophilic surface: 205.081

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	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

MMs02357329
NCID-ZINC01735234