MMsINC Database Search


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MMsINC code: MMs02313456

Type: Neutral
Formula: C₉H₁₀O₅

SMILES:

O(C)c1cc(O)c(C(=O)C)c(O)c1O

InChI:

InChI=1/C9H10O5/c1-4(10)7-5(11)3-6(14-2)8(12)9(7)13/h3,11-13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9197 kcal/mol

Physical Properties
Molecular Weight: 198.174 g/mol	logS: -0.66168	SlogP: 1.0146	Reactive groups: 0

Topological Properties
Globularity: 0.0730778	Sterimol/B1: 2.28867	Sterimol/B2: 3.73312	Sterimol/B3: 4.06248
Sterimol/B4: 4.98897	Sterimol/L: 12.2454

Surface and Volume Properties
Accessible surface: 381.47	Positive charged surface: 257.673	Negative charged surface: 123.797	Volume: 172.625
Hydrophobic surface: 209.496	Hydrophilic surface: 171.974

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.