MMsINC Database Search


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MMsINC code: MMs02886710

Type: Neutral
Formula: C₂₆H₃₂O₂

SMILES:

O=C(\C=C\C(=O)c1ccc(cc1)CCCCC)c1ccc(cc1)CCCCC

InChI:

InChI=1/C26H32O2/c1-3-5-7-9-21-11-15-23(16-12-21)25(27)19-20-26(28)24-17-13-22(14-18-24)10-8-6-4-2/h11-20H,3-10H2,1-2H3/b20-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5335 kcal/mol

Physical Properties
Molecular Weight: 376.54 g/mol	logS: -9.36446	SlogP: 6.77374	Reactive groups: 1

Topological Properties
Globularity: 0.0266641	Sterimol/B1: 2.51388	Sterimol/B2: 3.89112	Sterimol/B3: 4.88823
Sterimol/B4: 4.98858	Sterimol/L: 26.5769

Surface and Volume Properties
Accessible surface: 774.133	Positive charged surface: 494.504	Negative charged surface: 279.628	Volume: 412.5
Hydrophobic surface: 656.677	Hydrophilic surface: 117.456

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: 0

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Ions/Tautomers related molecules: no related molecules available.