MMsINC Database Search


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

MMsINC code: MMs01531254

Type: Tautomer
Formula: C₁₁H₁₂O₃

SMILES:

O1c2c(cccc2C(O)=O)C(C)C1C

InChI:

InChI=1/C11H12O3/c1-6-7(2)14-10-8(6)4-3-5-9(10)11(12)13/h3-7H,1-2H3,(H,12,13)/t6-,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9171 kcal/mol

Physical Properties
Molecular Weight: 192.214 g/mol	logS: -2.11751	SlogP: 2.2692	Reactive groups: 0

Topological Properties
Globularity: 0.0834487	Sterimol/B1: 2.30009	Sterimol/B2: 3.5513	Sterimol/B3: 4.16186
Sterimol/B4: 5.39443	Sterimol/L: 10.9498

Surface and Volume Properties
Accessible surface: 384.159	Positive charged surface: 246.553	Negative charged surface: 137.606	Volume: 184
Hydrophobic surface: 244.86	Hydrophilic surface: 139.299

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

MMs01531253
ENAMINE-ZINC04100642