MMsINC Database Search


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MMsINC code: MMs01474286

Type: Neutral
Formula: C₁₈H₁₈O₆

SMILES:

o1c(ccc1COC(=O)COc1cc2CCCc2cc1)C(OC)=O

InChI:

InChI=1/C18H18O6/c1-21-18(20)16-8-7-15(24-16)10-23-17(19)11-22-14-6-5-12-3-2-4-13(12)9-14/h5-9H,2-4,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8408 kcal/mol

Physical Properties
Molecular Weight: 330.336 g/mol	logS: -5.25857	SlogP: 2.94344	Reactive groups: 1

Topological Properties
Globularity: 0.0350559	Sterimol/B1: 2.11976	Sterimol/B2: 2.41183	Sterimol/B3: 4.67165
Sterimol/B4: 6.78572	Sterimol/L: 20.7704

Surface and Volume Properties
Accessible surface: 629.163	Positive charged surface: 417.085	Negative charged surface: 212.079	Volume: 307.125
Hydrophobic surface: 511.988	Hydrophilic surface: 117.175

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.