MMsINC Database Search


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MMsINC code: MMs02678113

Type: Neutral
Formula: C₁₁H₁₄O₃

SMILES:

O(C(CC(OC)=O)c1ccccc1)C

InChI:

InChI=1/C11H14O3/c1-13-10(8-11(12)14-2)9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.2164 kcal/mol

Physical Properties
Molecular Weight: 194.23 g/mol	logS: -1.79117	SlogP: 2.0327	Reactive groups: 1

Topological Properties
Globularity: 0.122384	Sterimol/B1: 2.36586	Sterimol/B2: 3.23369	Sterimol/B3: 3.9612
Sterimol/B4: 5.92834	Sterimol/L: 13.4682

Surface and Volume Properties
Accessible surface: 419.172	Positive charged surface: 310.348	Negative charged surface: 108.824	Volume: 198
Hydrophobic surface: 380.47	Hydrophilic surface: 38.702

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.