MMsINC Database Search


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MMsINC code: MMs00629074

Type: Neutral
Formula: C₁₁H₁₅NO₃

SMILES:

O(C)c1ccc(cc1)CNC(OCC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.9352 kcal/mol

Physical Properties
Molecular Weight: 209.245 g/mol	logS: -1.98542	SlogP: 2.2077	Reactive groups: 0

Topological Properties
Globularity: 0.0599457	Sterimol/B1: 2.52289	Sterimol/B2: 2.57802	Sterimol/B3: 4.24701
Sterimol/B4: 4.86766	Sterimol/L: 16.3405

Surface and Volume Properties
Accessible surface: 456.389	Positive charged surface: 333.925	Negative charged surface: 122.464	Volume: 208.375
Hydrophobic surface: 352.258	Hydrophilic surface: 104.131

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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.