MMsINC Database Search


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MMsINC code: MMs02452834

Type: Neutral
Formula: C₃₃H₃₆O₄

SMILES:

O(Cc1ccccc1)CC(COCc1ccccc1)(COCc1ccccc1)COCc1ccccc1

InChI:

InChI=1/C33H36O4/c1-5-13-29(14-6-1)21-34-25-33(26-35-22-30-15-7-2-8-16-30,27-36-23-31-17-9-3-10-18-31)28-37-24-32-19-11-4-12-20-32/h1-20H,21-28H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.971 kcal/mol

Physical Properties
Molecular Weight: 496.647 g/mol	logS: -7.18359	SlogP: 7.9056	Reactive groups: 0

Topological Properties
Globularity: 0.134906	Sterimol/B1: 2.17901	Sterimol/B2: 2.73814	Sterimol/B3: 6.06516
Sterimol/B4: 13.4936	Sterimol/L: 16.2325

Surface and Volume Properties
Accessible surface: 882.065	Positive charged surface: 528.699	Negative charged surface: 353.366	Volume: 526.375
Hydrophobic surface: 858.393	Hydrophilic surface: 23.672

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.