MMsINC Database Search


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MMsINC code: MMs01876048

Type: Neutral
Formula: C₁₇H₂₀O₇

SMILES:

OC1(CC(=O)C(C(OC)=O)C(C1C(OC)=O)c1cc(O)ccc1)C

InChI:

InChI=1/C17H20O7/c1-17(22)8-11(19)13(15(20)23-2)12(14(17)16(21)24-3)9-5-4-6-10(18)7-9/h4-7,12-14,18,22H,8H2,1-3H3/t12-,13-,14+,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.799 kcal/mol

Physical Properties
Molecular Weight: 336.34 g/mol	logS: -1.7486	SlogP: 0.778	Reactive groups: 0

Topological Properties
Globularity: 0.260879	Sterimol/B1: 2.85573	Sterimol/B2: 3.50324	Sterimol/B3: 4.68404
Sterimol/B4: 8.25711	Sterimol/L: 14.3933

Surface and Volume Properties
Accessible surface: 526.939	Positive charged surface: 401.76	Negative charged surface: 125.179	Volume: 298.125
Hydrophobic surface: 374.734	Hydrophilic surface: 152.205

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.