MMsINC Database Search


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MMsINC code: MMs02334036

Type: Neutral
Formula: C₁₃H₁₆O₃

SMILES:

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

InChI:

InChI=1/C13H16O3/c1-3-4-10-13(15,12(14)16-2)11-8-6-5-7-9-11/h4-10,15H,3H2,1-2H3/b10-4+/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0627 kcal/mol

Physical Properties
Molecular Weight: 220.268 g/mol	logS: -2.90592	SlogP: 2.3249	Reactive groups: 0

Topological Properties
Globularity: 0.224825	Sterimol/B1: 3.82769	Sterimol/B2: 3.97244	Sterimol/B3: 4.07602
Sterimol/B4: 6.72595	Sterimol/L: 11.563

Surface and Volume Properties
Accessible surface: 463.995	Positive charged surface: 307.802	Negative charged surface: 156.193	Volume: 224.625
Hydrophobic surface: 374.439	Hydrophilic surface: 89.556

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.