MMsINC Database Search


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

MMsINC code: MMs02258174

Type: Neutral
Formula: C₁₁H₁₄O₃

SMILES:

O(CC)c1cc(ccc1)CCC(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.422 kcal/mol

Physical Properties
Molecular Weight: 194.23 g/mol	logS: -1.67526	SlogP: 2.10247	Reactive groups: 0

Topological Properties
Globularity: 0.0463455	Sterimol/B1: 2.27562	Sterimol/B2: 2.82523	Sterimol/B3: 3.05023
Sterimol/B4: 6.22074	Sterimol/L: 14.6536

Surface and Volume Properties
Accessible surface: 426.802	Positive charged surface: 275.12	Negative charged surface: 151.682	Volume: 195.375
Hydrophobic surface: 296.589	Hydrophilic surface: 130.213

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02258175
NCID-ZINC01606138