MMsINC Database Search


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MMsINC code: MMs02857268

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7406 kcal/mol

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

Topological Properties
Globularity: 0.205321	Sterimol/B1: 3.55998	Sterimol/B2: 3.59207	Sterimol/B3: 3.75111
Sterimol/B4: 5.5048	Sterimol/L: 11.1052

Surface and Volume Properties
Accessible surface: 384.716	Positive charged surface: 220.522	Negative charged surface: 164.194	Volume: 187.875
Hydrophobic surface: 289.463	Hydrophilic surface: 95.253

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

MMs02857269
PUBCHEM-ZINC02023433