MMsINC Database Search


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MMsINC code: MMs01248198

Type: Neutral
Formula: C₁₁H₁₄O₃

SMILES:

O(CCC)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C11H14O3/c1-3-8-14-10-6-4-9(5-7-10)11(12)13-2/h4-7H,3,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5586 kcal/mol

Physical Properties
Molecular Weight: 194.23 g/mol	logS: -2.34597	SlogP: 2.262	Reactive groups: 0

Topological Properties
Globularity: 0.0159701	Sterimol/B1: 2.37524	Sterimol/B2: 2.37637	Sterimol/B3: 2.6857
Sterimol/B4: 5.4065	Sterimol/L: 15.1746

Surface and Volume Properties
Accessible surface: 436.871	Positive charged surface: 305.252	Negative charged surface: 131.619	Volume: 198.75
Hydrophobic surface: 366.658	Hydrophilic surface: 70.213

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

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Ions/Tautomers related molecules: no related molecules available.