MMsINC Database Search


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

MMsINC code: MMs02180585

Type: Ionized
Formula: C₁₁H₁₃O₃-

SMILES:

O(C)c1c(C)c(C)c(cc1C)C(=O)[O-]

InChI:

InChI=1/C11H14O3/c1-6-5-9(11(12)13)7(2)8(3)10(6)14-4/h5H,1-4H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6993 kcal/mol

Physical Properties
Molecular Weight: 193.222 g/mol	logS: -2.45997	SlogP: 0.98396	Reactive groups: 0

Topological Properties
Globularity: 0.0918934	Sterimol/B1: 2.25242	Sterimol/B2: 2.71278	Sterimol/B3: 3.25653
Sterimol/B4: 6.45736	Sterimol/L: 10.8021

Surface and Volume Properties
Accessible surface: 390.926	Positive charged surface: 237.614	Negative charged surface: 153.312	Volume: 194.25
Hydrophobic surface: 303.832	Hydrophilic surface: 87.094

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:

MMs02180584
MDPI-ZINC03847148