MMsINC Database Search


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MMsINC code: MMs00363432

Type: Neutral
Formula: C₂₈H₂₂O₂

SMILES:

O1C(=C\C(=C\c2c3c(cc4c2cccc4)cccc3)\C1=O)c1ccc(cc1)C(C)C

InChI:

InChI=1/C28H22O2/c1-18(2)19-11-13-20(14-12-19)27-17-23(28(29)30-27)16-26-24-9-5-3-7-21(24)15-22-8-4-6-10-25(22)26/h3-18H,1-2H3/b23-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.516 kcal/mol

Physical Properties
Molecular Weight: 390.482 g/mol	logS: -10.3505	SlogP: 7.0977	Reactive groups: 0

Topological Properties
Globularity: 0.110801	Sterimol/B1: 2.16119	Sterimol/B2: 5.22502	Sterimol/B3: 6.40268
Sterimol/B4: 6.7716	Sterimol/L: 17.5524

Surface and Volume Properties
Accessible surface: 665.997	Positive charged surface: 365.862	Negative charged surface: 280.997	Volume: 393.5
Hydrophobic surface: 561.398	Hydrophilic surface: 104.599

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: 0

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Ions/Tautomers related molecules: no related molecules available.