MMsINC Database Search


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MMsINC code: MMs00760335

Type: Neutral
Formula: C₂₃H₂₀O₇

SMILES:

o1cccc1C(Oc1cc(OC)ccc1C(=O)\C=C\c1cc(OC)c(OC)cc1)=O

InChI:

InChI=1/C23H20O7/c1-26-16-8-9-17(21(14-16)30-23(25)20-5-4-12-29-20)18(24)10-6-15-7-11-19(27-2)22(13-15)28-3/h4-14H,1-3H3/b10-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.595 kcal/mol

Physical Properties
Molecular Weight: 408.406 g/mol	logS: -5.98028	SlogP: 4.4207	Reactive groups: 1

Topological Properties
Globularity: 0.0243441	Sterimol/B1: 2.13868	Sterimol/B2: 2.92935	Sterimol/B3: 3.78696
Sterimol/B4: 12.6781	Sterimol/L: 16.523

Surface and Volume Properties
Accessible surface: 715.95	Positive charged surface: 454.432	Negative charged surface: 261.519	Volume: 379.625
Hydrophobic surface: 623.507	Hydrophilic surface: 92.443

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.