MMsINC Database Search


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MMsINC code: MMs02271219

Type: Neutral
Formula: C₂₉H₃₆O₃

SMILES:

Oc1c(cc(cc1Cc1cc(ccc1O)C(C)C)C(C)C)Cc1cc(ccc1O)C(C)C

InChI:

InChI=1/C29H36O3/c1-17(2)20-7-9-27(30)23(11-20)15-25-13-22(19(5)6)14-26(29(25)32)16-24-12-21(18(3)4)8-10-28(24)31/h7-14,17-19,30-32H,15-16H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.201 kcal/mol

Physical Properties
Molecular Weight: 432.604 g/mol	logS: -8.41797	SlogP: 7.35514	Reactive groups: 0

Topological Properties
Globularity: 0.0763424	Sterimol/B1: 3.17477	Sterimol/B2: 3.23303	Sterimol/B3: 4.66993
Sterimol/B4: 9.29512	Sterimol/L: 18.7083

Surface and Volume Properties
Accessible surface: 765.74	Positive charged surface: 542.993	Negative charged surface: 222.746	Volume: 461.25
Hydrophobic surface: 579.861	Hydrophilic surface: 185.879

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.