MMsINC Database Search


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

MMsINC code: MMs02091407

Type: Neutral
Formula: C₁₂H₁₂O₃

SMILES:

O1c2c(ccc(c2)C)C(OCC)=CC1=O

InChI:

InChI=1/C12H12O3/c1-3-14-10-7-12(13)15-11-6-8(2)4-5-9(10)11/h4-7H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7836 kcal/mol

Physical Properties
Molecular Weight: 204.225 g/mol	logS: -3.65854	SlogP: 2.29142	Reactive groups: 0

Topological Properties
Globularity: 0.0178672	Sterimol/B1: 2.3779	Sterimol/B2: 2.50844	Sterimol/B3: 2.54416
Sterimol/B4: 7.07268	Sterimol/L: 13.3659

Surface and Volume Properties
Accessible surface: 420.899	Positive charged surface: 256.54	Negative charged surface: 164.359	Volume: 197.25
Hydrophobic surface: 328.78	Hydrophilic surface: 92.119

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

Ions/Tautomers related molecules: no related molecules available.