MMsINC Database Search


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MMsINC code: MMs00297837

Type: Neutral
Formula: C₂₃H₁₆O₄

SMILES:

O1c2c(ccc(OC(=O)c3ccc(cc3)-c3ccccc3)c2)C(=CC1=O)C

InChI:

InChI=1/C23H16O4/c1-15-13-22(24)27-21-14-19(11-12-20(15)21)26-23(25)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-14H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.364 kcal/mol

Physical Properties
Molecular Weight: 356.377 g/mol	logS: -7.64184	SlogP: 4.8951	Reactive groups: 0

Topological Properties
Globularity: 0.0308974	Sterimol/B1: 2.53361	Sterimol/B2: 2.78707	Sterimol/B3: 4.48801
Sterimol/B4: 5.57395	Sterimol/L: 20.7335

Surface and Volume Properties
Accessible surface: 619.257	Positive charged surface: 305.359	Negative charged surface: 302.735	Volume: 338.875
Hydrophobic surface: 520.295	Hydrophilic surface: 98.962

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.