MMsINC Database Search


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MMsINC code: MMs00360815

Type: Neutral
Formula: C₁₃H₁₄O₄

SMILES:

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

InChI:

InChI=1/C13H14O4/c1-3-17-13(16)12(15)8-11(14)10-6-4-9(2)5-7-10/h4-8,15H,3H2,1-2H3/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5859 kcal/mol

Physical Properties
Molecular Weight: 234.251 g/mol	logS: -3.07899	SlogP: 2.18272	Reactive groups: 1

Topological Properties
Globularity: 0.0314053	Sterimol/B1: 2.15085	Sterimol/B2: 2.35209	Sterimol/B3: 4.3671
Sterimol/B4: 6.828	Sterimol/L: 14.7051

Surface and Volume Properties
Accessible surface: 476.92	Positive charged surface: 281.966	Negative charged surface: 194.954	Volume: 225.625
Hydrophobic surface: 350.059	Hydrophilic surface: 126.861

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.