MMsINC Database Search


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MMsINC code: MMs03374306

Type: Neutral
Formula: C₁₃H₁₉NO₃

SMILES:

OC(CNC(C(C)C)C(O)=O)c1ccccc1

InChI:

InChI=1/C13H19NO3/c1-9(2)12(13(16)17)14-8-11(15)10-6-4-3-5-7-10/h3-7,9,11-12,14-15H,8H2,1-2H3,(H,16,17)/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7381 kcal/mol

Physical Properties
Molecular Weight: 237.299 g/mol	logS: -1.64943	SlogP: 1.5143	Reactive groups: 0

Topological Properties
Globularity: 0.0975009	Sterimol/B1: 2.26002	Sterimol/B2: 3.57756	Sterimol/B3: 4.31818
Sterimol/B4: 4.80863	Sterimol/L: 14.5225

Surface and Volume Properties
Accessible surface: 481.516	Positive charged surface: 301.058	Negative charged surface: 180.459	Volume: 240.5
Hydrophobic surface: 325.541	Hydrophilic surface: 155.975

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.