MMsINC Database Search


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MMsINC code: MMs01460100

Type: Neutral
Formula: C₁₈H₁₂O₅

SMILES:

O1c2c(cccc2)C(=O)C=C1C(OCC(=O)c1ccccc1)=O

InChI:

InChI=1/C18H12O5/c19-14-10-17(23-16-9-5-4-8-13(14)16)18(21)22-11-15(20)12-6-2-1-3-7-12/h1-10H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.074 kcal/mol

Physical Properties
Molecular Weight: 308.289 g/mol	logS: -5.28801	SlogP: 2.5717	Reactive groups: 1

Topological Properties
Globularity: 0.00174301	Sterimol/B1: 2.30074	Sterimol/B2: 2.30235	Sterimol/B3: 4.46588
Sterimol/B4: 4.9337	Sterimol/L: 18.2932

Surface and Volume Properties
Accessible surface: 548.131	Positive charged surface: 281.397	Negative charged surface: 266.734	Volume: 278.875
Hydrophobic surface: 427.323	Hydrophilic surface: 120.808

Pharmacophoric Properties
Hydrogen bond donors: 0	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.