MMsINC Database Search


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MMsINC code: MMs00514949

Type: Neutral
Formula: C₂₂H₂₄O₄

SMILES:

O1c2c(ccc(O)c2)C2(C3CCCC13c1ccc(O)cc1O)CCCC2

InChI:

InChI=1/C22H24O4/c23-14-5-7-16(18(25)12-14)22-11-3-4-20(22)21(9-1-2-10-21)17-8-6-15(24)13-19(17)26-22/h5-8,12-13,20,23-25H,1-4,9-11H2/t20-,22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=279.491 kcal/mol

Physical Properties
Molecular Weight: 352.43 g/mol	logS: -5.0905	SlogP: 5.0147	Reactive groups: 0

Topological Properties
Globularity: 0.591223	Sterimol/B1: 3.27538	Sterimol/B2: 3.82232	Sterimol/B3: 6.53662
Sterimol/B4: 7.19924	Sterimol/L: 12.3021

Surface and Volume Properties
Accessible surface: 519.326	Positive charged surface: 363.745	Negative charged surface: 155.58	Volume: 326
Hydrophobic surface: 393.606	Hydrophilic surface: 125.72

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.