MMsINC Database Search


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MMsINC code: MMs00016724

Type: Neutral
Formula: C₂₇H₄₆O₂

SMILES:

O1c2c(cc(O)cc2C)CCC1(CCCC(CCCC(CCCC(C)C)C)C)C

InChI:

InChI=1/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h18-22,28H,7-17H2,1-6H3/t21-,22-,27-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0847 kcal/mol

Physical Properties
Molecular Weight: 402.663 g/mol	logS: -9.68869	SlogP: 8.22339	Reactive groups: 0

Topological Properties
Globularity: 0.0241422	Sterimol/B1: 2.38616	Sterimol/B2: 3.02453	Sterimol/B3: 4.28431
Sterimol/B4: 7.55792	Sterimol/L: 25.675

Surface and Volume Properties
Accessible surface: 798.426	Positive charged surface: 594.268	Negative charged surface: 204.159	Volume: 460.5
Hydrophobic surface: 652.32	Hydrophilic surface: 146.106

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.