MMsINC Database Search


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MMsINC code: MMs03130594

Type: Neutral
Formula: C₂₂H₂₈O₄

SMILES:

O(C)c1cc(ccc1OC)C1c2cc(OC)c(OC)cc2CC(C)C1C

InChI:

InChI=1/C22H28O4/c1-13-9-16-11-20(25-5)21(26-6)12-17(16)22(14(13)2)15-7-8-18(23-3)19(10-15)24-4/h7-8,10-14,22H,9H2,1-6H3/t13-,14-,22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.674 kcal/mol

Physical Properties
Molecular Weight: 356.462 g/mol	logS: -6.13554	SlogP: 4.68117	Reactive groups: 0

Topological Properties
Globularity: 0.246779	Sterimol/B1: 2.64879	Sterimol/B2: 3.71677	Sterimol/B3: 5.65019
Sterimol/B4: 9.1253	Sterimol/L: 14.9048

Surface and Volume Properties
Accessible surface: 615.442	Positive charged surface: 512.632	Negative charged surface: 102.81	Volume: 361.125
Hydrophobic surface: 544.441	Hydrophilic surface: 71.001

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.