MMsINC Database Search


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MMsINC code: MMs00829738

Type: Neutral
Formula: C₁₆H₁₂O₅

SMILES:

O1c2cc(OC(OCC)=O)ccc2-c2c(cccc2)C1=O

InChI:

InChI=1/C16H12O5/c1-2-19-16(18)20-10-7-8-12-11-5-3-4-6-13(11)15(17)21-14(12)9-10/h3-9H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0959 kcal/mol

Physical Properties
Molecular Weight: 284.267 g/mol	logS: -5.44175	SlogP: 3.4215	Reactive groups: 0

Topological Properties
Globularity: 0.0271299	Sterimol/B1: 2.62171	Sterimol/B2: 3.40767	Sterimol/B3: 4.01134
Sterimol/B4: 4.82407	Sterimol/L: 17.3284

Surface and Volume Properties
Accessible surface: 514.032	Positive charged surface: 283.196	Negative charged surface: 219.842	Volume: 256.875
Hydrophobic surface: 375.089	Hydrophilic surface: 138.943

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.