MMsINC Database Search


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MMsINC code: MMs02325923

Type: Neutral
Formula: C₁₁H₁₄O₃

SMILES:

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

InChI:

InChI=1/C11H14O3/c1-11(13,8-10(12)14-2)9-6-4-3-5-7-9/h3-7,13H,8H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.403 kcal/mol

Physical Properties
Molecular Weight: 194.23 g/mol	logS: -1.7732	SlogP: 1.7687	Reactive groups: 1

Topological Properties
Globularity: 0.0926049	Sterimol/B1: 2.21005	Sterimol/B2: 2.42657	Sterimol/B3: 4.583
Sterimol/B4: 5.19984	Sterimol/L: 13.4799

Surface and Volume Properties
Accessible surface: 405.848	Positive charged surface: 271.849	Negative charged surface: 134	Volume: 195.625
Hydrophobic surface: 324.121	Hydrophilic surface: 81.727

Pharmacophoric Properties
Hydrogen bond donors: 1	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.