MMsINC Database Search


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

MMsINC code: MMs00529565

Type: Ionized
Formula: C₁₁H₇O₄-

SMILES:

O(C(=O)c1ccccc1C(=O)[O-])CC#C

InChI:

InChI=1/C11H8O4/c1-2-7-15-11(14)9-6-4-3-5-8(9)10(12)13/h1,3-6H,7H2,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5942 kcal/mol

Physical Properties
Molecular Weight: 203.173 g/mol	logS: -2.91511	SlogP: -0.159892	Reactive groups: 0

Topological Properties
Globularity: 0.1209	Sterimol/B1: 2.19939	Sterimol/B2: 4.4461	Sterimol/B3: 4.49525
Sterimol/B4: 5.08877	Sterimol/L: 12.3942

Surface and Volume Properties
Accessible surface: 407.963	Positive charged surface: 164.053	Negative charged surface: 243.91	Volume: 186.5
Hydrophobic surface: 272.456	Hydrophilic surface: 135.507

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

search links for this molecule:

Parent related molecule:

MMs00529564
CHEMBLOCK-ZINC02132627