MMsINC Database Search


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MMsINC code: MMs00202898

Type: Neutral
Formula: C₉H₁₀O₃

SMILES:

o1c(C2CC2)c(cc1C)C(O)=O

InChI:

InChI=1/C9H10O3/c1-5-4-7(9(10)11)8(12-5)6-2-3-6/h4,6H,2-3H2,1H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.2002 kcal/mol

Physical Properties
Molecular Weight: 166.176 g/mol	logS: -1.88121	SlogP: 2.16362	Reactive groups: 0

Topological Properties
Globularity: 0.0817996	Sterimol/B1: 2.39632	Sterimol/B2: 2.69336	Sterimol/B3: 3.09771
Sterimol/B4: 7.32074	Sterimol/L: 10.3656

Surface and Volume Properties
Accessible surface: 370.807	Positive charged surface: 224.627	Negative charged surface: 146.18	Volume: 160.75
Hydrophobic surface: 234.829	Hydrophilic surface: 135.978

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs00202899
ASINEX-ZINC00873737