MMsINC Database Search


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MMsINC code: MMs03330713

Type: Neutral
Formula: C₁₂H₁₄O₂

SMILES:

O=C(C(C(=O)CC)C)c1ccccc1

InChI:

InChI=1/C12H14O2/c1-3-11(13)9(2)12(14)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7579 kcal/mol

Physical Properties
Molecular Weight: 190.242 g/mol	logS: -2.31396	SlogP: 2.4845	Reactive groups: 1

Topological Properties
Globularity: 0.0969462	Sterimol/B1: 2.48418	Sterimol/B2: 3.28178	Sterimol/B3: 4.19143
Sterimol/B4: 4.60646	Sterimol/L: 13.5239

Surface and Volume Properties
Accessible surface: 408.061	Positive charged surface: 241.907	Negative charged surface: 166.154	Volume: 199.375
Hydrophobic surface: 319.154	Hydrophilic surface: 88.907

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs03330714 PUBCHEM-ZINC05633942	MMs03330716 PUBCHEM-ZINC05633942	MMs03330715 PUBCHEM-ZINC05633942
MMs03330717 PUBCHEM-ZINC05633942