MMsINC Database Search


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MMsINC code: MMs02603080

Type: Neutral
Formula: C₂₉H₃₀O₃

SMILES:

O1c2c(cc(C)c(c2)C)C(=O)C(OCc2ccc(cc2)C)=C1c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C29H30O3/c1-18-7-9-21(10-8-18)17-31-28-26(30)24-15-19(2)20(3)16-25(24)32-27(28)22-11-13-23(14-12-22)29(4,5)6/h7-16H,17H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.7 kcal/mol

Physical Properties
Molecular Weight: 426.556 g/mol	logS: -9.84414	SlogP: 7.33646	Reactive groups: 1

Topological Properties
Globularity: 0.0409671	Sterimol/B1: 2.50198	Sterimol/B2: 3.48563	Sterimol/B3: 3.73091
Sterimol/B4: 11.2998	Sterimol/L: 17.2795

Surface and Volume Properties
Accessible surface: 724.809	Positive charged surface: 445.722	Negative charged surface: 279.087	Volume: 441.625
Hydrophobic surface: 638.013	Hydrophilic surface: 86.796

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.