MMsINC Database Search


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MMsINC code: MMs02278403

Type: Neutral
Formula: C₂₃H₂₇NO₂

SMILES:

Oc1ccc2c([nH]c3cc(O)c(cc23)C)c1C\C=C(\CCC=C(C)C)/C

InChI:

InChI=1/C23H27NO2/c1-14(2)6-5-7-15(3)8-9-18-21(25)11-10-17-19-12-16(4)22(26)13-20(19)24-23(17)18/h6,8,10-13,24-26H,5,7,9H2,1-4H3/b15-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1035 kcal/mol

Physical Properties
Molecular Weight: 349.474 g/mol	logS: -6.63085	SlogP: 6.27589	Reactive groups: 0

Topological Properties
Globularity: 0.204634	Sterimol/B1: 2.78542	Sterimol/B2: 3.79223	Sterimol/B3: 5.70177
Sterimol/B4: 8.67396	Sterimol/L: 16.4219

Surface and Volume Properties
Accessible surface: 659.464	Positive charged surface: 413.492	Negative charged surface: 234.537	Volume: 368.25
Hydrophobic surface: 551.799	Hydrophilic surface: 107.665

Pharmacophoric Properties
Hydrogen bond donors: 3	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.