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MMsINC code: MMs00466036

Type: Neutral
Formula: C₁₈H₁₈O₆

SMILES:

O(Cc1ccccc1)C(C(OCc1ccccc1)C(O)=O)C(O)=O

InChI:

InChI=1/C18H18O6/c19-17(20)15(23-11-13-7-3-1-4-8-13)16(18(21)22)24-12-14-9-5-2-6-10-14/h1-10,15-16H,11-12H2,(H,19,20)(H,21,22)/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2229 kcal/mol

Physical Properties
Molecular Weight: 330.336 g/mol	logS: -3.4033	SlogP: 2.8592	Reactive groups: 0

Topological Properties
Globularity: 0.206497	Sterimol/B1: 2.38652	Sterimol/B2: 4.42388	Sterimol/B3: 4.74254
Sterimol/B4: 7.2222	Sterimol/L: 14.2059

Surface and Volume Properties
Accessible surface: 591.576	Positive charged surface: 333.154	Negative charged surface: 258.421	Volume: 308
Hydrophobic surface: 427.504	Hydrophilic surface: 164.072

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00466037
AURORAFEINCHEMIE-ZINC04072569