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MMsINC code: MMs03332136

Type: Neutral
Formula: C₁₈H₁₈O₆

SMILES:

O(C)c1cc(ccc1OC)CC(C(O)=O)c1ccccc1C(O)=O

InChI:

InChI=1/C18H18O6/c1-23-15-8-7-11(10-16(15)24-2)9-14(18(21)22)12-5-3-4-6-13(12)17(19)20/h3-8,10,14H,9H2,1-2H3,(H,19,20)(H,21,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.488 kcal/mol

Physical Properties
Molecular Weight: 330.336 g/mol	logS: -3.18984	SlogP: 2.81287	Reactive groups: 0

Topological Properties
Globularity: 0.300255	Sterimol/B1: 3.72288	Sterimol/B2: 4.27657	Sterimol/B3: 4.74981
Sterimol/B4: 6.24697	Sterimol/L: 13.7217

Surface and Volume Properties
Accessible surface: 527.051	Positive charged surface: 368.785	Negative charged surface: 158.266	Volume: 304.75
Hydrophobic surface: 359.118	Hydrophilic surface: 167.933

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs03332137
PUBCHEM-ZINC05640344