MMsINC Database Search


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MMsINC code: MMs02091565

Type: Neutral
Formula: C₉H₁₀O₅

SMILES:

Oc1cc(O)cc(O)c1C(=O)COC

InChI:

InChI=1/C9H10O5/c1-14-4-8(13)9-6(11)2-5(10)3-7(9)12/h2-3,10-12H,4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8653 kcal/mol

Physical Properties
Molecular Weight: 198.174 g/mol	logS: -0.74658	SlogP: 0.6325	Reactive groups: 0

Topological Properties
Globularity: 0.024822	Sterimol/B1: 2.40346	Sterimol/B2: 2.42133	Sterimol/B3: 3.90148
Sterimol/B4: 4.50571	Sterimol/L: 12.9456

Surface and Volume Properties
Accessible surface: 385.509	Positive charged surface: 272.745	Negative charged surface: 112.764	Volume: 172.625
Hydrophobic surface: 218.587	Hydrophilic surface: 166.922

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.