MMsINC Database Search


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

MMsINC code: MMs02300681

Type: Ionized
Formula: C₉H₁₁O₄-

SMILES:

OC(=O)CC(C(=O)[O-])C1CCC=C1

InChI:

InChI=1/C9H12O4/c10-8(11)5-7(9(12)13)6-3-1-2-4-6/h1,3,6-7H,2,4-5H2,(H,10,11)(H,12,13)/p-1/t6-,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.83137 kcal/mol

Physical Properties
Molecular Weight: 183.183 g/mol	logS: -0.6028	SlogP: -0.2066	Reactive groups: 0

Topological Properties
Globularity: 0.107399	Sterimol/B1: 3.02349	Sterimol/B2: 3.19179	Sterimol/B3: 3.80982
Sterimol/B4: 3.94138	Sterimol/L: 11.2598

Surface and Volume Properties
Accessible surface: 367.43	Positive charged surface: 202.452	Negative charged surface: 164.978	Volume: 167.375
Hydrophobic surface: 173.693	Hydrophilic surface: 193.737

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

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:

MMs02300680
NCID-ZINC01664429