MMsINC Database Search


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MMsINC code: MMs00006634

Type: Ionized
Formula: C₁₃H₉O₃-

SMILES:

O(c1cc(ccc1)C(=O)[O-])c1ccccc1

InChI:

InChI=1/C13H10O3/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11/h1-9H,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1876 kcal/mol

Physical Properties
Molecular Weight: 213.212 g/mol	logS: -3.39744	SlogP: 1.8424	Reactive groups: 0

Topological Properties
Globularity: 0.114275	Sterimol/B1: 3.39417	Sterimol/B2: 4.25227	Sterimol/B3: 4.32667
Sterimol/B4: 4.4545	Sterimol/L: 13.7229

Surface and Volume Properties
Accessible surface: 417.344	Positive charged surface: 200.985	Negative charged surface: 216.359	Volume: 203.875
Hydrophobic surface: 328.714	Hydrophilic surface: 88.63

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	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:

Parent related molecule:

MMs00006633
ACROSORGANICS-ZINC00284966