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MMsINC code: MMs03545749

Type: Neutral
Formula: C₁₈H₁₈O₇

SMILES:

O1C(C(O)=O)C(O)C(O)C(O)C1Oc1cc(ccc1)-c1ccccc1

InChI:

InChI=1/C18H18O7/c19-13-14(20)16(17(22)23)25-18(15(13)21)24-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9,13-16,18-21H,(H,22,23)/t13-,14-,15+,16-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.042 kcal/mol

Physical Properties
Molecular Weight: 346.335 g/mol	logS: -3.42207	SlogP: 0.6246	Reactive groups: 0

Topological Properties
Globularity: 0.0429829	Sterimol/B1: 3.02922	Sterimol/B2: 3.8649	Sterimol/B3: 4.14929
Sterimol/B4: 5.43405	Sterimol/L: 17.0142

Surface and Volume Properties
Accessible surface: 574.669	Positive charged surface: 315.569	Negative charged surface: 248.028	Volume: 307.75
Hydrophobic surface: 360.918	Hydrophilic surface: 213.751

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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

MMs03545750
PUBCHEM-ZINC06116763