MMsINC Database Search


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MMsINC code: MMs01974983

Type: Neutral
Formula: C₁₈H₂₀O₆

SMILES:

o1c(ccc1C(OCC)=O)CC(=O)c1cc(CC)c(OC)cc1O

InChI:

InChI=1/C18H20O6/c1-4-11-8-13(15(20)10-17(11)22-3)14(19)9-12-6-7-16(24-12)18(21)23-5-2/h6-8,10,20H,4-5,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9079 kcal/mol

Physical Properties
Molecular Weight: 332.352 g/mol	logS: -4.49671	SlogP: 3.15824	Reactive groups: 0

Topological Properties
Globularity: 0.109096	Sterimol/B1: 2.07069	Sterimol/B2: 2.75716	Sterimol/B3: 5.74966
Sterimol/B4: 7.03893	Sterimol/L: 18.1839

Surface and Volume Properties
Accessible surface: 622.75	Positive charged surface: 432.72	Negative charged surface: 190.03	Volume: 315.75
Hydrophobic surface: 454.121	Hydrophilic surface: 168.629

Pharmacophoric Properties
Hydrogen bond donors: 1	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.