MMsINC Database Search


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MMsINC code: MMs00002788

Type: Neutral
Formula: C₁₉H₁₂O₆

SMILES:

O1c2c(cccc2)C(O)=C(CC=2C(Oc3c(cccc3)C=2O)=O)C1=O

InChI:

InChI=1/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2784 kcal/mol

Physical Properties
Molecular Weight: 336.299 g/mol	logS: -5.20072	SlogP: 3.1531	Reactive groups: 0

Topological Properties
Globularity: 0.122624	Sterimol/B1: 2.55955	Sterimol/B2: 3.52142	Sterimol/B3: 4.96459
Sterimol/B4: 5.30929	Sterimol/L: 15.3286

Surface and Volume Properties
Accessible surface: 521.584	Positive charged surface: 294.271	Negative charged surface: 227.313	Volume: 292.125
Hydrophobic surface: 382.021	Hydrophilic surface: 139.563

Pharmacophoric Properties
Hydrogen bond donors: 2	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.