MMsINC Database Search


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MMsINC code: MMs00020855

Type: Neutral
Formula: C₁₁H₁₄O₃

SMILES:

O(CC(OCC)=O)c1ccccc1C

InChI:

InChI=1/C11H14O3/c1-3-13-11(12)8-14-10-7-5-4-6-9(10)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)=43.529 kcal/mol

Physical Properties
Molecular Weight: 194.23 g/mol	logS: -2.33111	SlogP: 1.93692	Reactive groups: 1

Topological Properties
Globularity: 0.0176463	Sterimol/B1: 2.37642	Sterimol/B2: 2.51055	Sterimol/B3: 4.11191
Sterimol/B4: 4.66112	Sterimol/L: 14.6551

Surface and Volume Properties
Accessible surface: 435.284	Positive charged surface: 284.004	Negative charged surface: 151.279	Volume: 196.75
Hydrophobic surface: 367.203	Hydrophilic surface: 68.081

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.