MMsINC Database Search


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MMsINC code: MMs00274601

Type: Neutral
Formula: C₁₂H₁₇NO₃

SMILES:

O(CCC)c1ccc(cc1)C(N)CC(O)=O

InChI:

InChI=1/C12H17NO3/c1-2-7-16-10-5-3-9(4-6-10)11(13)8-12(14)15/h3-6,11H,2,7-8,13H2,1H3,(H,14,15)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.702 kcal/mol

Physical Properties
Molecular Weight: 223.272 g/mol	logS: -1.50692	SlogP: 2.0454	Reactive groups: 0

Topological Properties
Globularity: 0.0490218	Sterimol/B1: 2.2131	Sterimol/B2: 3.21255	Sterimol/B3: 3.82969
Sterimol/B4: 5.34003	Sterimol/L: 16.3624

Surface and Volume Properties
Accessible surface: 468.428	Positive charged surface: 306.708	Negative charged surface: 161.72	Volume: 221.375
Hydrophobic surface: 302.361	Hydrophilic surface: 166.067

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.