MMsINC Database Search


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MMsINC code: MMs02819637

Type: Neutral
Formula: C₁₃H₂₁NO₃

SMILES:

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

InChI:

InChI=1/C13H21NO3/c1-9(2)4-5-17-8-12-11(7-15)6-14-10(3)13(12)16/h6,9,15-16H,4-5,7-8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3655 kcal/mol

Physical Properties
Molecular Weight: 239.315 g/mol	logS: -1.76088	SlogP: 2.54072	Reactive groups: 0

Topological Properties
Globularity: 0.0725026	Sterimol/B1: 2.26269	Sterimol/B2: 2.97229	Sterimol/B3: 3.73358
Sterimol/B4: 8.30913	Sterimol/L: 14.3054

Surface and Volume Properties
Accessible surface: 501.167	Positive charged surface: 370.932	Negative charged surface: 130.235	Volume: 247.25
Hydrophobic surface: 324.85	Hydrophilic surface: 176.317

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.