MMsINC Database Search


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MMsINC code: MMs00483102

Type: Neutral
Formula: C₁₁H₁₅NO₃

SMILES:

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

InChI:

InChI=1/C11H15NO3/c1-12-10(11(13)14)7-8-3-5-9(15-2)6-4-8/h3-6,10,12H,7H2,1-2H3,(H,13,14)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4054 kcal/mol

Physical Properties
Molecular Weight: 209.245 g/mol	logS: -1.23307	SlogP: 0.91027	Reactive groups: 0

Topological Properties
Globularity: 0.116376	Sterimol/B1: 2.24621	Sterimol/B2: 2.54408	Sterimol/B3: 4.62936
Sterimol/B4: 5.83776	Sterimol/L: 13.5944

Surface and Volume Properties
Accessible surface: 427.106	Positive charged surface: 309.516	Negative charged surface: 117.589	Volume: 204.75
Hydrophobic surface: 320.025	Hydrophilic surface: 107.081

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.