MMsINC Database Search


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MMsINC code: MMs03504681

Type: Neutral
Formula: C₉H₁₀O₅

SMILES:

Oc1cc(ccc1O)C(O)(C(O)=O)C

InChI:

InChI=1/C9H10O5/c1-9(14,8(12)13)5-2-3-6(10)7(11)4-5/h2-4,10-11,14H,1H3,(H,12,13)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8022 kcal/mol

Physical Properties
Molecular Weight: 198.174 g/mol	logS: -0.75505	SlogP: 0.7014	Reactive groups: 0

Topological Properties
Globularity: 0.146274	Sterimol/B1: 2.44752	Sterimol/B2: 2.7047	Sterimol/B3: 4.50979
Sterimol/B4: 4.92886	Sterimol/L: 10.8421

Surface and Volume Properties
Accessible surface: 372.71	Positive charged surface: 216.907	Negative charged surface: 155.803	Volume: 168.75
Hydrophobic surface: 141.618	Hydrophilic surface: 231.092

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03504682
PUBCHEM-ZINC06032004