MMsINC Database Search


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MMsINC code: MMs02312101

Type: Neutral
Formula: C₁₃H₁₈O₄

SMILES:

O1C(OCCC1C)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C13H18O4/c1-9-6-7-16-13(17-9)10-4-5-11(14-2)12(8-10)15-3/h4-5,8-9,13H,6-7H2,1-3H3/t9-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3605 kcal/mol

Physical Properties
Molecular Weight: 238.283 g/mol	logS: -2.30303	SlogP: 2.6233	Reactive groups: 0

Topological Properties
Globularity: 0.0466183	Sterimol/B1: 2.45951	Sterimol/B2: 2.52373	Sterimol/B3: 3.49838
Sterimol/B4: 7.09562	Sterimol/L: 13.8279

Surface and Volume Properties
Accessible surface: 480.448	Positive charged surface: 387.761	Negative charged surface: 92.6868	Volume: 235.5
Hydrophobic surface: 431.303	Hydrophilic surface: 49.145

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.