MMsINC Database Search


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MMsINC code: MMs00023367

Type: Neutral
Formula: C₂₉H₄₀O₂

SMILES:

Oc1c(cc(cc1Cc1cc(cc(C2(CCCCC2)C)c1O)C)C)C1(CCCCC1)C

InChI:

InChI=1/C29H40O2/c1-20-15-22(26(30)24(17-20)28(3)11-7-5-8-12-28)19-23-16-21(2)18-25(27(23)31)29(4)13-9-6-10-14-29/h15-18,30-31H,5-14,19H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.078 kcal/mol

Physical Properties
Molecular Weight: 420.637 g/mol	logS: -9.71125	SlogP: 7.74901	Reactive groups: 0

Topological Properties
Globularity: 0.11011	Sterimol/B1: 2.05444	Sterimol/B2: 4.18865	Sterimol/B3: 4.91922
Sterimol/B4: 10.3207	Sterimol/L: 17.9306

Surface and Volume Properties
Accessible surface: 709.199	Positive charged surface: 521.654	Negative charged surface: 187.545	Volume: 448.875
Hydrophobic surface: 648.904	Hydrophilic surface: 60.295

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.