MMsINC Database Search


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MMsINC code: MMs02214994

Type: Neutral
Formula: C₁₁H₁₅NO₃

SMILES:

O(CC)c1ccc(NC(=O)C(O)C)cc1

InChI:

InChI=1/C11H15NO3/c1-3-15-10-6-4-9(5-7-10)12-11(14)8(2)13/h4-8,13H,3H2,1-2H3,(H,12,14)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3507 kcal/mol

Physical Properties
Molecular Weight: 209.245 g/mol	logS: -2.08923	SlogP: 1.4046	Reactive groups: 0

Topological Properties
Globularity: 0.0274556	Sterimol/B1: 2.68446	Sterimol/B2: 3.11181	Sterimol/B3: 3.70092
Sterimol/B4: 3.92973	Sterimol/L: 15.228

Surface and Volume Properties
Accessible surface: 443.34	Positive charged surface: 291.253	Negative charged surface: 152.087	Volume: 207.125
Hydrophobic surface: 307.02	Hydrophilic surface: 136.32

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.