MMsINC Database Search


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MMsINC code: MMs00501977

Type: Neutral
Formula: C₁₂H₁₇NO₄

SMILES:

O(CC)c1ccc(cc1OC)C(N)CC(O)=O

InChI:

InChI=1/C12H17NO4/c1-3-17-10-5-4-8(6-11(10)16-2)9(13)7-12(14)15/h4-6,9H,3,7,13H2,1-2H3,(H,14,15)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1562 kcal/mol

Physical Properties
Molecular Weight: 239.271 g/mol	logS: -1.35553	SlogP: 1.6639	Reactive groups: 0

Topological Properties
Globularity: 0.0632843	Sterimol/B1: 2.77047	Sterimol/B2: 3.07542	Sterimol/B3: 3.91973
Sterimol/B4: 6.86157	Sterimol/L: 15.0186

Surface and Volume Properties
Accessible surface: 477.78	Positive charged surface: 343.335	Negative charged surface: 134.445	Volume: 232.375
Hydrophobic surface: 304.994	Hydrophilic surface: 172.786

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.