MMsINC Database Search


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MMsINC code: MMs03039848

Type: Neutral
Formula: C₁₂H₁₇NO₃

SMILES:

O(C)c1ccc(cc1C(N)CC(O)=O)CC

InChI:

InChI=1/C12H17NO3/c1-3-8-4-5-11(16-2)9(6-8)10(13)7-12(14)15/h4-6,10H,3,7,13H2,1-2H3,(H,14,15)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3545 kcal/mol

Physical Properties
Molecular Weight: 223.272 g/mol	logS: -1.96708	SlogP: 1.82757	Reactive groups: 0

Topological Properties
Globularity: 0.113388	Sterimol/B1: 2.28369	Sterimol/B2: 2.32421	Sterimol/B3: 4.40339
Sterimol/B4: 7.10454	Sterimol/L: 12.7227

Surface and Volume Properties
Accessible surface: 453.422	Positive charged surface: 318.155	Negative charged surface: 135.267	Volume: 221.875
Hydrophobic surface: 294.928	Hydrophilic surface: 158.494

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.