MMsINC Database Search


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MMsINC code: MMs01084575

Type: Neutral
Formula: C₃₀H₂₆O₂

SMILES:

O=C(CC(C(CC(=O)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C30H26O2/c31-29(25-17-9-3-10-18-25)21-27(23-13-5-1-6-14-23)28(24-15-7-2-8-16-24)22-30(32)26-19-11-4-12-20-26/h1-20,27-28H,21-22H2/t27-,28+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.261 kcal/mol

Physical Properties
Molecular Weight: 418.536 g/mol	logS: -6.96074	SlogP: 7.1	Reactive groups: 0

Topological Properties
Globularity: 0.0983771	Sterimol/B1: 2.52971	Sterimol/B2: 3.51191	Sterimol/B3: 4.92611
Sterimol/B4: 11.5718	Sterimol/L: 19.1436

Surface and Volume Properties
Accessible surface: 735.449	Positive charged surface: 400.082	Negative charged surface: 335.367	Volume: 433.875
Hydrophobic surface: 700.314	Hydrophilic surface: 35.135

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.