MMsINC Database Search


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MMsINC code: MMs02396792

Type: Neutral
Formula: C₁₈H₂₂O₇

SMILES:

Oc1ccc(cc1)C(C(O)C(O)C(O)C(O)CO)c1ccc(O)cc1

InChI:

InChI=1/C18H22O7/c19-9-14(22)16(23)18(25)17(24)15(10-1-5-12(20)6-2-10)11-3-7-13(21)8-4-11/h1-8,14-25H,9H2/t14-,16-,17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.394 kcal/mol

Physical Properties
Molecular Weight: 350.367 g/mol	logS: -1.32577	SlogP: -0.3344	Reactive groups: 0

Topological Properties
Globularity: 0.141449	Sterimol/B1: 2.99588	Sterimol/B2: 4.72373	Sterimol/B3: 5.39508
Sterimol/B4: 6.27	Sterimol/L: 16.3053

Surface and Volume Properties
Accessible surface: 581.313	Positive charged surface: 372.379	Negative charged surface: 208.934	Volume: 317.875
Hydrophobic surface: 311.788	Hydrophilic surface: 269.525

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.