MMsINC Database Search


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

MMsINC code: MMs02492136

Type: Ionized
Formula: C₁₂H₁₃O₄-

SMILES:

OC1c2c(CC(C(=O)[O-])C1CO)cccc2

InChI:

InChI=1/C12H14O4/c13-6-10-9(12(15)16)5-7-3-1-2-4-8(7)11(10)14/h1-4,9-11,13-14H,5-6H2,(H,15,16)/p-1/t9-,10-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4945 kcal/mol

Physical Properties
Molecular Weight: 221.232 g/mol	logS: -1.22633	SlogP: -0.65383	Reactive groups: 0

Topological Properties
Globularity: 0.16889	Sterimol/B1: 3.17721	Sterimol/B2: 3.57845	Sterimol/B3: 3.67276
Sterimol/B4: 5.33069	Sterimol/L: 11.5593

Surface and Volume Properties
Accessible surface: 397.343	Positive charged surface: 228.453	Negative charged surface: 168.89	Volume: 203.75
Hydrophobic surface: 252.277	Hydrophilic surface: 145.066

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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:

MMs02492135
NCID-ZINC05733560