MMsINC Database Search


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MMsINC code: MMs01791593

Type: Neutral
Formula: C₂₅H₂₆O₃

SMILES:

O1c2c(cc3c(occ3-c3ccccc3)c2C)C(C)=C(CCCCCC)C1=O

InChI:

InChI=1/C25H26O3/c1-4-5-6-10-13-19-16(2)20-14-21-22(18-11-8-7-9-12-18)15-27-23(21)17(3)24(20)28-25(19)26/h7-9,11-12,14-15H,4-6,10,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0397 kcal/mol

Physical Properties
Molecular Weight: 374.48 g/mol	logS: -9.72663	SlogP: 7.07112	Reactive groups: 0

Topological Properties
Globularity: 0.0547458	Sterimol/B1: 2.17627	Sterimol/B2: 4.5808	Sterimol/B3: 4.95342
Sterimol/B4: 8.05039	Sterimol/L: 18.7331

Surface and Volume Properties
Accessible surface: 678.638	Positive charged surface: 427.868	Negative charged surface: 246.426	Volume: 383.625
Hydrophobic surface: 601.982	Hydrophilic surface: 76.656

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.