MMsINC Database Search


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

MMsINC code: MMs03078562

Type: Ionized
Formula: C₉H₁₁O₄-

SMILES:

OC1C(=CC=CC1O)CCC(=O)[O-]

InChI:

InChI=1/C9H12O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,7,9-10,13H,4-5H2,(H,11,12)/p-1/t7-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.5733 kcal/mol

Physical Properties
Molecular Weight: 183.183 g/mol	logS: -0.37566	SlogP: -1.2655	Reactive groups: 0

Topological Properties
Globularity: 0.1403	Sterimol/B1: 2.40044	Sterimol/B2: 2.42915	Sterimol/B3: 3.72623
Sterimol/B4: 5.41211	Sterimol/L: 11.8502

Surface and Volume Properties
Accessible surface: 370.61	Positive charged surface: 215.877	Negative charged surface: 154.733	Volume: 169.875
Hydrophobic surface: 176.402	Hydrophilic surface: 194.208

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:

MMs03078561
PUBCHEM-ZINC03869456