MMsINC Database Search


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MMsINC code: MMs02635934

Type: Neutral
Formula: C₁₂H₁₇NO₃

SMILES:

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

InChI:

InChI=1/C12H17NO3/c1-3-16-11-6-4-10(5-7-11)13-12(15)8-9(2)14/h4-7,9,14H,3,8H2,1-2H3,(H,13,15)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8743 kcal/mol

Physical Properties
Molecular Weight: 223.272 g/mol	logS: -1.97115	SlogP: 1.7947	Reactive groups: 0

Topological Properties
Globularity: 0.02939	Sterimol/B1: 3.09385	Sterimol/B2: 3.19796	Sterimol/B3: 3.37517
Sterimol/B4: 4.36231	Sterimol/L: 16.8126

Surface and Volume Properties
Accessible surface: 474.597	Positive charged surface: 327.99	Negative charged surface: 146.607	Volume: 225.625
Hydrophobic surface: 340.31	Hydrophilic surface: 134.287

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.