MMsINC Database Search


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MMsINC code: MMs03230957

Type: Neutral
Formula: C₃₀H₂₂O₂

SMILES:

O(Cc1ccccc1)c1ccccc1C(=O)\C=C\c1c2c(c3c(c1)cccc3)cccc2

InChI:

InChI=1/C30H22O2/c31-29(28-16-8-9-17-30(28)32-21-22-10-2-1-3-11-22)19-18-24-20-23-12-4-5-13-25(23)27-15-7-6-14-26(24)27/h1-20H,21H2/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.34 kcal/mol

Physical Properties
Molecular Weight: 414.504 g/mol	logS: -9.53755	SlogP: 7.7345	Reactive groups: 1

Topological Properties
Globularity: 0.0198035	Sterimol/B1: 3.17501	Sterimol/B2: 3.61687	Sterimol/B3: 3.62278
Sterimol/B4: 10.0412	Sterimol/L: 18.8576

Surface and Volume Properties
Accessible surface: 731.414	Positive charged surface: 362.921	Negative charged surface: 346.881	Volume: 424
Hydrophobic surface: 699.597	Hydrophilic surface: 31.817

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.