MMsINC Database Search


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MMsINC code: MMs00233512

Type: Neutral
Formula: C₂₁H₂₄O₂

SMILES:

O=Cc1c(C)c(Cc2c(C)c(C=O)c(cc2C)C)c(cc1C)C

InChI:

InChI=1/C21H24O2/c1-12-7-14(3)20(10-22)16(5)18(12)9-19-13(2)8-15(4)21(11-23)17(19)6/h7-8,10-11H,9H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=197.46 kcal/mol

Physical Properties
Molecular Weight: 308.421 g/mol	logS: -6.357	SlogP: 4.75289	Reactive groups: 1

Topological Properties
Globularity: 0.251721	Sterimol/B1: 2.33356	Sterimol/B2: 2.50479	Sterimol/B3: 5.72715
Sterimol/B4: 7.01241	Sterimol/L: 14.0836

Surface and Volume Properties
Accessible surface: 519.11	Positive charged surface: 336.235	Negative charged surface: 182.875	Volume: 318.125
Hydrophobic surface: 420.724	Hydrophilic surface: 98.386

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.