MMsINC Database Search


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MMsINC code: MMs00015928

Type: Neutral
Formula: C₂₈H₁₈O₄

SMILES:

O1C(c2c(cccc2)C1=O)(c1c2c(cccc2)c(O)cc1)c1c2c(cccc2)c(O)cc1

InChI:

InChI=1/C28H18O4/c29-25-15-13-23(17-7-1-3-9-19(17)25)28(22-12-6-5-11-21(22)27(31)32-28)24-14-16-26(30)20-10-4-2-8-18(20)24/h1-16,29-30H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=190.898 kcal/mol

Physical Properties
Molecular Weight: 418.448 g/mol	logS: -8.45667	SlogP: 6.178	Reactive groups: 0

Topological Properties
Globularity: 0.224762	Sterimol/B1: 4.15521	Sterimol/B2: 4.85466	Sterimol/B3: 5.48775
Sterimol/B4: 7.1411	Sterimol/L: 14.2506

Surface and Volume Properties
Accessible surface: 616.992	Positive charged surface: 329.669	Negative charged surface: 274.641	Volume: 383.375
Hydrophobic surface: 481.389	Hydrophilic surface: 135.603

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.