MMsINC Database Search


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MMsINC code: MMs02407340

Type: Neutral
Formula: C₂₂H₂₆O₄

SMILES:

O(C)c1c2cc(OC)ccc2c2CCC3(C(CCC3C(OC)=O)c2c1)C

InChI:

InChI=1/C22H26O4/c1-22-10-9-15-14-6-5-13(24-2)11-17(14)20(25-3)12-16(15)18(22)7-8-19(22)21(23)26-4/h5-6,11-12,18-19H,7-10H2,1-4H3/t18-,19+,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.793 kcal/mol

Physical Properties
Molecular Weight: 354.446 g/mol	logS: -6.22113	SlogP: 4.47607	Reactive groups: 0

Topological Properties
Globularity: 0.0715244	Sterimol/B1: 2.56038	Sterimol/B2: 4.41362	Sterimol/B3: 4.88319
Sterimol/B4: 7.05973	Sterimol/L: 17.1202

Surface and Volume Properties
Accessible surface: 590.356	Positive charged surface: 458.687	Negative charged surface: 122.745	Volume: 346.5
Hydrophobic surface: 537.329	Hydrophilic surface: 53.027

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.