MMsINC Database Search


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

MMsINC code: MMs02865825

Type: Neutral
Formula: C₁₁H₁₄O₃

SMILES:

O(C)c1cc(ccc1)C(CC(O)=O)C

InChI:

InChI=1/C11H14O3/c1-8(6-11(12)13)9-4-3-5-10(7-9)14-2/h3-5,7-8H,6H2,1-2H3,(H,12,13)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9399 kcal/mol

Physical Properties
Molecular Weight: 194.23 g/mol	logS: -1.86327	SlogP: 2.2734	Reactive groups: 0

Topological Properties
Globularity: 0.104686	Sterimol/B1: 2.3753	Sterimol/B2: 3.81173	Sterimol/B3: 3.84949
Sterimol/B4: 4.96963	Sterimol/L: 13.6171

Surface and Volume Properties
Accessible surface: 409.261	Positive charged surface: 275.534	Negative charged surface: 133.727	Volume: 193.75
Hydrophobic surface: 288.589	Hydrophilic surface: 120.672

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02865826
PUBCHEM-ZINC02048520