MMsINC Database Search


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MMsINC code: MMs02273527

Type: Neutral
Formula: C₁₆H₁₂O₅

SMILES:

O1C2(CCC1=O)c1c(Oc3c2ccc(O)c3)cc(O)cc1

InChI:

InChI=1/C16H12O5/c17-9-1-3-11-13(7-9)20-14-8-10(18)2-4-12(14)16(11)6-5-15(19)21-16/h1-4,7-8,17-18H,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.285 kcal/mol

Physical Properties
Molecular Weight: 284.267 g/mol	logS: -3.59209	SlogP: 3.0956	Reactive groups: 0

Topological Properties
Globularity: 0.0751162	Sterimol/B1: 2.81612	Sterimol/B2: 3.95484	Sterimol/B3: 4.78788
Sterimol/B4: 5.35413	Sterimol/L: 12.8817

Surface and Volume Properties
Accessible surface: 468.057	Positive charged surface: 258.455	Negative charged surface: 209.602	Volume: 247.75
Hydrophobic surface: 302.257	Hydrophilic surface: 165.8

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.