MMsINC Database Search


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MMsINC code: MMs02214879

Type: Neutral
Formula: C₁₁H₁₄O₃

SMILES:

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

InChI:

InChI=1/C11H14O3/c1-11(14-3,10(12)13-2)9-7-5-4-6-8-9/h4-8H,1-3H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.012 kcal/mol

Physical Properties
Molecular Weight: 194.23 g/mol	logS: -2.23646	SlogP: 2.0327	Reactive groups: 0

Topological Properties
Globularity: 0.284252	Sterimol/B1: 2.23717	Sterimol/B2: 3.78477	Sterimol/B3: 4.63237
Sterimol/B4: 5.37845	Sterimol/L: 12.0353

Surface and Volume Properties
Accessible surface: 402.415	Positive charged surface: 285.444	Negative charged surface: 116.97	Volume: 195.5
Hydrophobic surface: 351.907	Hydrophilic surface: 50.508

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.