MMsINC Database Search


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MMsINC code: MMs03207860

Type: Neutral
Formula: C₁₃H₁₈O₄

SMILES:

O(CC(O)CO)c1ccc(OC)cc1\C=C\C

InChI:

InChI=1/C13H18O4/c1-3-4-10-7-12(16-2)5-6-13(10)17-9-11(15)8-14/h3-7,11,14-15H,8-9H2,1-2H3/b4-3+/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6172 kcal/mol

Physical Properties
Molecular Weight: 238.283 g/mol	logS: -2.1942	SlogP: 1.4603	Reactive groups: 0

Topological Properties
Globularity: 0.0352616	Sterimol/B1: 1.9696	Sterimol/B2: 2.50478	Sterimol/B3: 3.30333
Sterimol/B4: 9.61493	Sterimol/L: 14.5779

Surface and Volume Properties
Accessible surface: 504.685	Positive charged surface: 361.042	Negative charged surface: 143.642	Volume: 239.75
Hydrophobic surface: 381.595	Hydrophilic surface: 123.09

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: no related molecules available.