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MMsINC code: MMs01250623

Type: Neutral
Formula: C₁₂H₁₁O₃-

SMILES:

O(CC=C)c1ccc(cc1)\C=C\C(=O)[O-]

InChI:

InChI=1/C12H12O3/c1-2-9-15-11-6-3-10(4-7-11)5-8-12(13)14/h2-8H,1,9H2,(H,13,14)/p-1/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9018 kcal/mol

Physical Properties
Molecular Weight: 203.217 g/mol	logS: -2.66716	SlogP: 1.0145	Reactive groups: 0

Topological Properties
Globularity: 0.0174959	Sterimol/B1: 2.22155	Sterimol/B2: 3.21344	Sterimol/B3: 3.68029
Sterimol/B4: 3.89833	Sterimol/L: 16.4358

Surface and Volume Properties
Accessible surface: 443.706	Positive charged surface: 222.729	Negative charged surface: 220.977	Volume: 203.875
Hydrophobic surface: 267.737	Hydrophilic surface: 175.969

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

MMs01250624
ENAMINE-ZINC02390388