MMsINC Database Search


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MMsINC code: MMs01402540

Type: Neutral
Formula: C₁₈H₂₂O₆

SMILES:

O(C(=O)\C=C\c1cc(OC)c(OC)c(OC)c1)C1CCCCC1=O

InChI:

InChI=1/C18H22O6/c1-21-15-10-12(11-16(22-2)18(15)23-3)8-9-17(20)24-14-7-5-4-6-13(14)19/h8-11,14H,4-7H2,1-3H3/b9-8+/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5663 kcal/mol

Physical Properties
Molecular Weight: 334.368 g/mol	logS: -3.39099	SlogP: 2.7805	Reactive groups: 0

Topological Properties
Globularity: 0.0331666	Sterimol/B1: 2.08567	Sterimol/B2: 3.56633	Sterimol/B3: 3.70566
Sterimol/B4: 9.26012	Sterimol/L: 18.5727

Surface and Volume Properties
Accessible surface: 625.221	Positive charged surface: 466.552	Negative charged surface: 158.669	Volume: 318.375
Hydrophobic surface: 535.396	Hydrophilic surface: 89.825

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.