MMsINC Database Search


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MMsINC code: MMs02347971

Type: Neutral
Formula: C₂₉H₂₈O₂

SMILES:

OC(CC(O)(Cc1ccc(cc1)C)c1ccccc1)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C29H28O2/c1-23-17-19-24(20-18-23)21-28(30,25-11-5-2-6-12-25)22-29(31,26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-20,30-31H,21-22H2,1H3/t28-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.376 kcal/mol

Physical Properties
Molecular Weight: 408.541 g/mol	logS: -6.99422	SlogP: 6.37449	Reactive groups: 0

Topological Properties
Globularity: 0.220947	Sterimol/B1: 4.24371	Sterimol/B2: 5.06501	Sterimol/B3: 5.79416
Sterimol/B4: 6.63999	Sterimol/L: 17.4926

Surface and Volume Properties
Accessible surface: 656.134	Positive charged surface: 403.528	Negative charged surface: 252.606	Volume: 423.125
Hydrophobic surface: 640.13	Hydrophilic surface: 16.004

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.