MMsINC Database Search


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MMsINC code: MMs02487208

Type: Neutral
Formula: C₂₃H₁₈O₅

SMILES:

O1c2c(c(cc3c2C(=O)c2c(cccc2OC)C3=O)C)C(=O)C=C1/C(=C/C)/C

InChI:

InChI=1/C23H18O5/c1-5-11(2)17-10-15(24)18-12(3)9-14-20(23(18)28-17)22(26)19-13(21(14)25)7-6-8-16(19)27-4/h5-10H,1-4H3/b11-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.006 kcal/mol

Physical Properties
Molecular Weight: 374.392 g/mol	logS: -6.64859	SlogP: 4.20422	Reactive groups: 1

Topological Properties
Globularity: 0.0444054	Sterimol/B1: 2.4475	Sterimol/B2: 2.68822	Sterimol/B3: 4.64925
Sterimol/B4: 10.55	Sterimol/L: 14.8776

Surface and Volume Properties
Accessible surface: 610.716	Positive charged surface: 393.376	Negative charged surface: 217.34	Volume: 347.75
Hydrophobic surface: 506.771	Hydrophilic surface: 103.945

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.