MMsINC Database Search


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MMsINC code: MMs02233350

Type: Neutral
Formula: C₁₃H₁₈O₄

SMILES:

O(C)c1cccc(C(OCCC(C)C)=O)c1O

InChI:

InChI=1/C13H18O4/c1-9(2)7-8-17-13(15)10-5-4-6-11(16-3)12(10)14/h4-6,9,14H,7-8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0365 kcal/mol

Physical Properties
Molecular Weight: 238.283 g/mol	logS: -3.01446	SlogP: 2.6037	Reactive groups: 0

Topological Properties
Globularity: 0.0257632	Sterimol/B1: 2.38197	Sterimol/B2: 2.9582	Sterimol/B3: 3.67514
Sterimol/B4: 5.47963	Sterimol/L: 16.8136

Surface and Volume Properties
Accessible surface: 495.487	Positive charged surface: 360.604	Negative charged surface: 134.883	Volume: 237.375
Hydrophobic surface: 372.739	Hydrophilic surface: 122.748

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.