MMsINC Database Search


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MMsINC code: MMs01628443

Type: Neutral
Formula: C₁₇H₁₂O₅

SMILES:

o1c2c(cc1C(Oc1cc(ccc1)C(OC)=O)=O)cccc2

InChI:

InChI=1/C17H12O5/c1-20-16(18)12-6-4-7-13(9-12)21-17(19)15-10-11-5-2-3-8-14(11)22-15/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9857 kcal/mol

Physical Properties
Molecular Weight: 296.278 g/mol	logS: -5.47892	SlogP: 3.4386	Reactive groups: 0

Topological Properties
Globularity: 0.0417669	Sterimol/B1: 2.25904	Sterimol/B2: 3.45599	Sterimol/B3: 3.94114
Sterimol/B4: 7.0302	Sterimol/L: 18.0656

Surface and Volume Properties
Accessible surface: 545.204	Positive charged surface: 319.749	Negative charged surface: 219.911	Volume: 271.25
Hydrophobic surface: 458.15	Hydrophilic surface: 87.054

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.