MMsINC Database Search


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MMsINC code: MMs03422745

Type: Neutral
Formula: C₁₅H₂₂O₄

SMILES:

O1C(OC(CC1(C)C)C)c1cc(OCC)c(O)cc1

InChI:

InChI=1/C15H22O4/c1-5-17-13-8-11(6-7-12(13)16)14-18-10(2)9-15(3,4)19-14/h6-8,10,14,16H,5,9H2,1-4H3/t10-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4101 kcal/mol

Physical Properties
Molecular Weight: 266.337 g/mol	logS: -2.87233	SlogP: 3.489	Reactive groups: 0

Topological Properties
Globularity: 0.0995296	Sterimol/B1: 3.20138	Sterimol/B2: 3.41684	Sterimol/B3: 4.46607
Sterimol/B4: 7.14826	Sterimol/L: 14.2167

Surface and Volume Properties
Accessible surface: 528.857	Positive charged surface: 370.992	Negative charged surface: 157.865	Volume: 271.5
Hydrophobic surface: 388.825	Hydrophilic surface: 140.032

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.