MMsINC Database Search


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MMsINC code: MMs02852884

Type: Neutral
Formula: C₁₃H₁₈O₄

SMILES:

O1C(OCC1CO)(CC)c1ccc(OC)cc1

InChI:

InChI=1/C13H18O4/c1-3-13(16-9-12(8-14)17-13)10-4-6-11(15-2)7-5-10/h4-7,12,14H,3,8-9H2,1-2H3/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.582 kcal/mol

Physical Properties
Molecular Weight: 238.283 g/mol	logS: -2.22534	SlogP: 1.9772	Reactive groups: 0

Topological Properties
Globularity: 0.183137	Sterimol/B1: 2.25295	Sterimol/B2: 2.84231	Sterimol/B3: 5.82976
Sterimol/B4: 6.18249	Sterimol/L: 13.8438

Surface and Volume Properties
Accessible surface: 463.036	Positive charged surface: 355.749	Negative charged surface: 107.288	Volume: 233.875
Hydrophobic surface: 372.421	Hydrophilic surface: 90.615

Pharmacophoric Properties
Hydrogen bond donors: 1	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.