MMsINC Database Search


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MMsINC code: MMs00723576

Type: Neutral
Formula: C₁₈H₁₈O₆

SMILES:

O(CCOc1ccc(cc1)C(OC)=O)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C18H18O6/c1-21-17(19)13-3-7-15(8-4-13)23-11-12-24-16-9-5-14(6-10-16)18(20)22-2/h3-10H,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3778 kcal/mol

Physical Properties
Molecular Weight: 330.336 g/mol	logS: -4.04344	SlogP: 2.7176	Reactive groups: 0

Topological Properties
Globularity: 0.0203412	Sterimol/B1: 2.70767	Sterimol/B2: 3.47393	Sterimol/B3: 3.67616
Sterimol/B4: 3.77755	Sterimol/L: 22.0525

Surface and Volume Properties
Accessible surface: 625.395	Positive charged surface: 433.048	Negative charged surface: 192.347	Volume: 312.125
Hydrophobic surface: 534.373	Hydrophilic surface: 91.022

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.