MMsINC Database Search


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MMsINC code: MMs03081778

Type: Neutral
Formula: C₂₃H₂₇NO

SMILES:

Oc1c(c2[nH]c3c(c2cc1C)cccc3)C\C=C(/CCC=C(C)C)\C

InChI:

InChI=1/C23H27NO/c1-15(2)8-7-9-16(3)12-13-19-22-20(14-17(4)23(19)25)18-10-5-6-11-21(18)24-22/h5-6,8,10-12,14,24-25H,7,9,13H2,1-4H3/b16-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8997 kcal/mol

Physical Properties
Molecular Weight: 333.475 g/mol	logS: -6.9928	SlogP: 6.57029	Reactive groups: 0

Topological Properties
Globularity: 0.0763546	Sterimol/B1: 2.06493	Sterimol/B2: 4.42424	Sterimol/B3: 4.65195
Sterimol/B4: 8.93948	Sterimol/L: 18.6883

Surface and Volume Properties
Accessible surface: 638.411	Positive charged surface: 404.153	Negative charged surface: 224.092	Volume: 360.625
Hydrophobic surface: 578.847	Hydrophilic surface: 59.564

Pharmacophoric Properties
Hydrogen bond donors: 2	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.