MMsINC Database Search


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MMsINC code: MMs03216777

Type: Neutral
Formula: C₁₁H₁₄O₃

SMILES:

Oc1ccc(cc1)CCCOC(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.7015 kcal/mol

Physical Properties
Molecular Weight: 194.23 g/mol	logS: -1.67526	SlogP: 1.88787	Reactive groups: 0

Topological Properties
Globularity: 0.0657063	Sterimol/B1: 2.11326	Sterimol/B2: 3.62005	Sterimol/B3: 3.62473
Sterimol/B4: 4.24605	Sterimol/L: 15.4557

Surface and Volume Properties
Accessible surface: 432.564	Positive charged surface: 275.075	Negative charged surface: 157.489	Volume: 196.375
Hydrophobic surface: 335.482	Hydrophilic surface: 97.082

Pharmacophoric Properties
Hydrogen bond donors: 1	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.