MMsINC Database Search


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MMsINC code: MMs02857270

Type: Neutral
Formula: C₁₁H₁₂O₃

SMILES:

O1C(C(O)=O)(C1(C)C)c1ccccc1

InChI:

InChI=1/C11H12O3/c1-10(2)11(14-10,9(12)13)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,12,13)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8724 kcal/mol

Physical Properties
Molecular Weight: 192.214 g/mol	logS: -2.30018	SlogP: 2.0868	Reactive groups: 1

Topological Properties
Globularity: 0.202798	Sterimol/B1: 3.52554	Sterimol/B2: 3.57039	Sterimol/B3: 3.74392
Sterimol/B4: 5.49603	Sterimol/L: 11.1065

Surface and Volume Properties
Accessible surface: 383.973	Positive charged surface: 218.044	Negative charged surface: 165.929	Volume: 187.75
Hydrophobic surface: 287.37	Hydrophilic surface: 96.603

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

MMs02857271
PUBCHEM-ZINC02023437