MMsINC Database Search


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MMsINC code: MMs02350440

Type: Neutral
Formula: C₉H₁₀O₄

SMILES:

O(C(=O)C(O)CO)c1ccccc1

InChI:

InChI=1/C9H10O4/c10-6-8(11)9(12)13-7-4-2-1-3-5-7/h1-5,8,10-11H,6H2/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6205 kcal/mol

Physical Properties
Molecular Weight: 182.175 g/mol	logS: -1.32596	SlogP: -0.0548	Reactive groups: 0

Topological Properties
Globularity: 0.0540936	Sterimol/B1: 2.75539	Sterimol/B2: 2.93605	Sterimol/B3: 3.56814
Sterimol/B4: 3.60668	Sterimol/L: 12.6925

Surface and Volume Properties
Accessible surface: 383.816	Positive charged surface: 230.694	Negative charged surface: 153.122	Volume: 168.5
Hydrophobic surface: 254.003	Hydrophilic surface: 129.813

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.