MMsINC Database Search


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MMsINC code: MMs02997339

Type: Neutral
Formula: C₂₄H₂₈O₂

SMILES:

O=Cc1c(C)c(C(=CCC)c2c(C)c(C=O)c(cc2C)C)c(cc1C)C

InChI:

InChI=1/C24H28O2/c1-8-9-20(23-16(4)10-14(2)21(12-25)18(23)6)24-17(5)11-15(3)22(13-26)19(24)7/h9-13H,8H2,1-7H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.512 kcal/mol

Physical Properties
Molecular Weight: 348.486 g/mol	logS: -7.96042	SlogP: 5.82111	Reactive groups: 1

Topological Properties
Globularity: 0.343405	Sterimol/B1: 2.15834	Sterimol/B2: 4.21187	Sterimol/B3: 5.58082
Sterimol/B4: 8.98744	Sterimol/L: 14.1919

Surface and Volume Properties
Accessible surface: 580.253	Positive charged surface: 379.805	Negative charged surface: 200.448	Volume: 366.375
Hydrophobic surface: 461.232	Hydrophilic surface: 119.021

Pharmacophoric Properties
Hydrogen bond donors: 0	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.