MMsINC Database Search


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MMsINC code: MMs02096950

Type: Neutral
Formula: C₁₃H₁₄O₄

SMILES:

O(C)c1cc(ccc1O)C=C(C(=O)C)C(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6408 kcal/mol

Physical Properties
Molecular Weight: 234.251 g/mol	logS: -2.2397	SlogP: 1.9622	Reactive groups: 1

Topological Properties
Globularity: 0.04233	Sterimol/B1: 2.87487	Sterimol/B2: 2.9055	Sterimol/B3: 3.42479
Sterimol/B4: 6.00298	Sterimol/L: 13.2649

Surface and Volume Properties
Accessible surface: 447.623	Positive charged surface: 274.887	Negative charged surface: 172.736	Volume: 224.125
Hydrophobic surface: 319.595	Hydrophilic surface: 128.028

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.