MMsINC Database Search


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MMsINC code: MMs02663410

Type: Neutral
Formula: C₁₁H₁₄O₃

SMILES:

O(C(=O)CCC)c1ccccc1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3992 kcal/mol

Physical Properties
Molecular Weight: 194.23 g/mol	logS: -2.50577	SlogP: 2.4007	Reactive groups: 0

Topological Properties
Globularity: 0.0499634	Sterimol/B1: 2.61858	Sterimol/B2: 2.99806	Sterimol/B3: 4.91583
Sterimol/B4: 4.94391	Sterimol/L: 13.1703

Surface and Volume Properties
Accessible surface: 429.346	Positive charged surface: 301.168	Negative charged surface: 128.178	Volume: 195.75
Hydrophobic surface: 369.971	Hydrophilic surface: 59.375

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.