MMsINC Database Search


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MMsINC code: MMs02219311

Type: Neutral
Formula: C₂₈H₁₈O₄

SMILES:

O(C(=O)c1c2c(ccc1)cccc2)CC#CC#CCOC(=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C28H18O4/c29-27(25-17-9-13-21-11-3-5-15-23(21)25)31-19-7-1-2-8-20-32-28(30)26-18-10-14-22-12-4-6-16-24(22)26/h3-6,9-18H,19-20H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.04 kcal/mol

Physical Properties
Molecular Weight: 418.448 g/mol	logS: -9.55492	SlogP: 5.01362	Reactive groups: 0

Topological Properties
Globularity: 0.00137888	Sterimol/B1: 2.43034	Sterimol/B2: 2.68146	Sterimol/B3: 4.19011
Sterimol/B4: 5.97507	Sterimol/L: 25.9985

Surface and Volume Properties
Accessible surface: 771.929	Positive charged surface: 368.269	Negative charged surface: 327.954	Volume: 407.375
Hydrophobic surface: 653.057	Hydrophilic surface: 118.872

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: 1

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Ions/Tautomers related molecules: no related molecules available.