MMsINC Database Search


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MMsINC code: MMs02819636

Type: Neutral
Formula: C₁₂H₁₉NO₃

SMILES:

O(Cc1c([O-])c([nH+]cc1CO)C)CCCC

InChI:

InChI=1/C12H19NO3/c1-3-4-5-16-8-11-10(7-14)6-13-9(2)12(11)15/h6,14-15H,3-5,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4723 kcal/mol

Physical Properties
Molecular Weight: 225.288 g/mol	logS: -1.24566	SlogP: 2.29472	Reactive groups: 0

Topological Properties
Globularity: 0.0708607	Sterimol/B1: 2.24285	Sterimol/B2: 4.24464	Sterimol/B3: 4.39896
Sterimol/B4: 6.25101	Sterimol/L: 14.4401

Surface and Volume Properties
Accessible surface: 481.393	Positive charged surface: 363.879	Negative charged surface: 117.514	Volume: 229.875
Hydrophobic surface: 320.508	Hydrophilic surface: 160.885

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 1	Basic groups: 1
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.