MMsINC Database Search


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MMsINC code: MMs01294533

Type: Neutral
Formula: C₂₄H₃₂O₄

SMILES:

O1CCOC(Oc2ccc(cc2)C(C)(C)C)C1Oc1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C24H32O4/c1-23(2,3)17-7-11-19(12-8-17)27-21-22(26-16-15-25-21)28-20-13-9-18(10-14-20)24(4,5)6/h7-14,21-22H,15-16H2,1-6H3/t21-,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.931 kcal/mol

Physical Properties
Molecular Weight: 384.516 g/mol	logS: -7.51472	SlogP: 5.4384	Reactive groups: 0

Topological Properties
Globularity: 0.0359808	Sterimol/B1: 2.26826	Sterimol/B2: 2.74812	Sterimol/B3: 4.14264
Sterimol/B4: 8.10396	Sterimol/L: 20.1673

Surface and Volume Properties
Accessible surface: 704.752	Positive charged surface: 476.546	Negative charged surface: 228.206	Volume: 402
Hydrophobic surface: 576.108	Hydrophilic surface: 128.644

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.