MMsINC Database Search


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MMsINC code: MMs00008294

Type: Neutral
Formula: C₉H₁₀O₃

SMILES:

Oc1ccc(cc1)C(C(O)=O)C

InChI:

InChI=1/C9H10O3/c1-6(9(11)12)7-2-4-8(10)5-3-7/h2-6,10H,1H3,(H,11,12)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.567 kcal/mol

Physical Properties
Molecular Weight: 166.176 g/mol	logS: -1.25557	SlogP: 1.5803	Reactive groups: 0

Topological Properties
Globularity: 0.175105	Sterimol/B1: 2.20511	Sterimol/B2: 3.48559	Sterimol/B3: 3.92583
Sterimol/B4: 4.74631	Sterimol/L: 11.0785

Surface and Volume Properties
Accessible surface: 354.972	Positive charged surface: 214.102	Negative charged surface: 140.87	Volume: 158.875
Hydrophobic surface: 197.597	Hydrophilic surface: 157.375

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00008295
ACROSORGANICS-ZINC00901642