MMsINC Database Search


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MMsINC code: MMs02236049

Type: Neutral
Formula: C₃₀H₃₆O₂

SMILES:

Oc1cc(-c2ccc(cc2)C)c(C(=O)CCCCC)c(-c2ccc(cc2)C)c1CCCC

InChI:

InChI=1/C30H36O2/c1-5-7-9-11-27(31)30-26(23-16-12-21(3)13-17-23)20-28(32)25(10-8-6-2)29(30)24-18-14-22(4)15-19-24/h12-20,32H,5-11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.115 kcal/mol

Physical Properties
Molecular Weight: 428.616 g/mol	logS: -10.5894	SlogP: 8.44861	Reactive groups: 0

Topological Properties
Globularity: 0.13443	Sterimol/B1: 2.4823	Sterimol/B2: 2.57954	Sterimol/B3: 6.49132
Sterimol/B4: 10.1987	Sterimol/L: 17.0082

Surface and Volume Properties
Accessible surface: 778.125	Positive charged surface: 531.061	Negative charged surface: 243.718	Volume: 466
Hydrophobic surface: 679.49	Hydrophilic surface: 98.635

Pharmacophoric Properties
Hydrogen bond donors: 1	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.