MMsINC Database Search


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MMsINC code: MMs02822388

Type: Neutral
Formula: C₁₂H₁₄O₂

SMILES:

O(C(=O)C)c1ccc(cc1)/C(=C\C)/C

InChI:

InChI=1/C12H14O2/c1-4-9(2)11-5-7-12(8-6-11)14-10(3)13/h4-8H,1-3H3/b9-4-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7809 kcal/mol

Physical Properties
Molecular Weight: 190.242 g/mol	logS: -3.49589	SlogP: 3.0351	Reactive groups: 0

Topological Properties
Globularity: 0.0774816	Sterimol/B1: 2.09245	Sterimol/B2: 2.56164	Sterimol/B3: 3.76624
Sterimol/B4: 5.87627	Sterimol/L: 13.2305

Surface and Volume Properties
Accessible surface: 423.82	Positive charged surface: 261.705	Negative charged surface: 162.115	Volume: 204.5
Hydrophobic surface: 367.021	Hydrophilic surface: 56.799

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.