MMsINC Database Search


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

MMsINC code: MMs02543372

Type: Ionized
Formula: C₁₂H₁₃O₅-

SMILES:

O(C)c1cc(OCCCC(=O)[O-])ccc1C=O

InChI:

InChI=1/C12H14O5/c1-16-11-7-10(5-4-9(11)8-13)17-6-2-3-12(14)15/h4-5,7-8H,2-3,6H2,1H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5622 kcal/mol

Physical Properties
Molecular Weight: 237.231 g/mol	logS: -1.83173	SlogP: 0.4166	Reactive groups: 1

Topological Properties
Globularity: 0.0164571	Sterimol/B1: 1.969	Sterimol/B2: 2.38822	Sterimol/B3: 2.39026
Sterimol/B4: 7.09696	Sterimol/L: 15.3703

Surface and Volume Properties
Accessible surface: 473.473	Positive charged surface: 311.875	Negative charged surface: 161.598	Volume: 221.25
Hydrophobic surface: 306.258	Hydrophilic surface: 167.215

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs02543371
OAKWOOD-ZINC02244156