MMsINC Database Search


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MMsINC code: MMs02373887

Type: Neutral
Formula: C₁₅H₂₂O₄

SMILES:

O1C(OC)CC(CC1OC)COCc1ccccc1

InChI:

InChI=1/C15H22O4/c1-16-14-8-13(9-15(17-2)19-14)11-18-10-12-6-4-3-5-7-12/h3-7,13-15H,8-11H2,1-2H3/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1144 kcal/mol

Physical Properties
Molecular Weight: 266.337 g/mol	logS: -2.31917	SlogP: 2.8412	Reactive groups: 0

Topological Properties
Globularity: 0.103792	Sterimol/B1: 2.57055	Sterimol/B2: 3.52735	Sterimol/B3: 5.20626
Sterimol/B4: 6.21028	Sterimol/L: 15.0301

Surface and Volume Properties
Accessible surface: 540.901	Positive charged surface: 417.772	Negative charged surface: 123.129	Volume: 270.75
Hydrophobic surface: 506.976	Hydrophilic surface: 33.925

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.