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MMsINC code: MMs01535617

Type: Neutral
Formula: C₁₂H₉O₃-

SMILES:

O1CC(=Cc2c1cccc2)\C=C\C(=O)[O-]

InChI:

InChI=1/C12H10O3/c13-12(14)6-5-9-7-10-3-1-2-4-11(10)15-8-9/h1-7H,8H2,(H,13,14)/p-1/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9658 kcal/mol

Physical Properties
Molecular Weight: 201.201 g/mol	logS: -2.83518	SlogP: 0.7685	Reactive groups: 0

Topological Properties
Globularity: 0.0066884	Sterimol/B1: 2.36897	Sterimol/B2: 2.36975	Sterimol/B3: 3.01539
Sterimol/B4: 4.83017	Sterimol/L: 14.1349

Surface and Volume Properties
Accessible surface: 399.184	Positive charged surface: 200.38	Negative charged surface: 198.804	Volume: 190.375
Hydrophobic surface: 272.054	Hydrophilic surface: 127.13

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Ions/Tautomers related molecules

MMs01535618
ENAMINE-ZINC04218626