MMsINC Database Search


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MMsINC code: MMs03007360

Type: Neutral
Formula: C₂₈H₂₃O₂+

SMILES:

[o+]1c-2c(CCc3c-2cccc3)c(c2CCc3c(-c12)cccc3)-c1ccccc1OC

InChI:

InChI=1/C28H23O2/c1-29-25-13-7-6-12-22(25)26-23-16-14-18-8-2-4-10-20(18)27(23)30-28-21-11-5-3-9-19(21)15-17-24(26)28/h2-13H,14-17H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.141 kcal/mol

Physical Properties
Molecular Weight: 391.49 g/mol	logS: -9.5896	SlogP: 6.76738	Reactive groups: 0

Topological Properties
Globularity: 0.174341	Sterimol/B1: 2.41884	Sterimol/B2: 6.80717	Sterimol/B3: 7.35077
Sterimol/B4: 7.62066	Sterimol/L: 14.5121

Surface and Volume Properties
Accessible surface: 649.843	Positive charged surface: 413.754	Negative charged surface: 225.283	Volume: 390.5
Hydrophobic surface: 631.381	Hydrophilic surface: 18.462

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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.