MMsINC Database Search


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MMsINC code: MMs03039495

Type: Neutral
Formula: C₁₂H₁₇NO₃

SMILES:

O(CC)c1cc(ccc1)C(N)C(OCC)=O

InChI:

InChI=1/C12H17NO3/c1-3-15-10-7-5-6-9(8-10)11(13)12(14)16-4-2/h5-8,11H,3-4,13H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3095 kcal/mol

Physical Properties
Molecular Weight: 223.272 g/mol	logS: -2.16277	SlogP: 1.7437	Reactive groups: 0

Topological Properties
Globularity: 0.0996901	Sterimol/B1: 3.06338	Sterimol/B2: 3.06563	Sterimol/B3: 4.11644
Sterimol/B4: 6.54934	Sterimol/L: 13.6183

Surface and Volume Properties
Accessible surface: 482.251	Positive charged surface: 330.558	Negative charged surface: 151.693	Volume: 225.625
Hydrophobic surface: 342.336	Hydrophilic surface: 139.915

Pharmacophoric Properties
Hydrogen bond donors: 1	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.