MMsINC Database Search


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MMsINC code: MMs02502951

Type: Neutral
Formula: C₁₈H₁₆O₅

SMILES:

O1C(C(OCc2ccccc2)=O)C1C(OCc1ccccc1)=O

InChI:

InChI=1/C18H16O5/c19-17(21-11-13-7-3-1-4-8-13)15-16(23-15)18(20)22-12-14-9-5-2-6-10-14/h1-10,15-16H,11-12H2/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7492 kcal/mol

Physical Properties
Molecular Weight: 312.321 g/mol	logS: -4.23416	SlogP: 2.7734	Reactive groups: 1

Topological Properties
Globularity: 0.128249	Sterimol/B1: 2.5272	Sterimol/B2: 3.48427	Sterimol/B3: 4.4813
Sterimol/B4: 9.00234	Sterimol/L: 12.7777

Surface and Volume Properties
Accessible surface: 606.84	Positive charged surface: 336.506	Negative charged surface: 270.334	Volume: 297.375
Hydrophobic surface: 488.034	Hydrophilic surface: 118.806

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.