MMsINC Database Search


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MMsINC code: MMs02429805

Type: Neutral
Formula: C₁₇H₁₈O₅

SMILES:

O(C(=O)C)C1C2C(CC=C1)C(=O)c1c(cccc1O)C2(O)C

InChI:

InChI=1/C17H18O5/c1-9(18)22-13-8-3-5-10-15(13)17(2,21)11-6-4-7-12(19)14(11)16(10)20/h3-4,6-8,10,13,15,19,21H,5H2,1-2H3/t10-,13-,15+,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9203 kcal/mol

Physical Properties
Molecular Weight: 302.326 g/mol	logS: -2.35983	SlogP: 2.2315	Reactive groups: 0

Topological Properties
Globularity: 0.152589	Sterimol/B1: 2.11581	Sterimol/B2: 2.44908	Sterimol/B3: 5.4703
Sterimol/B4: 7.09659	Sterimol/L: 13.1093

Surface and Volume Properties
Accessible surface: 488.192	Positive charged surface: 306.279	Negative charged surface: 181.913	Volume: 276.875
Hydrophobic surface: 328.329	Hydrophilic surface: 159.863

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.