MMsINC Database Search


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MMsINC code: MMs03924857

Type: Neutral
Formula: C₁₃H₁₈N₂O₄

SMILES:

Oc1ccc(cc1)CC(NC(=O)C(N)CC)C(O)=O

InChI:

InChI=1/C13H18N2O4/c1-2-10(14)12(17)15-11(13(18)19)7-8-3-5-9(16)6-4-8/h3-6,10-11,16H,2,7,14H2,1H3,(H,15,17)(H,18,19)/t10-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6497 kcal/mol

Physical Properties
Molecular Weight: 266.297 g/mol	logS: -1.44671	SlogP: 0.24137	Reactive groups: 0

Topological Properties
Globularity: 0.129581	Sterimol/B1: 3.01703	Sterimol/B2: 3.49844	Sterimol/B3: 3.71651
Sterimol/B4: 8.67273	Sterimol/L: 11.5732

Surface and Volume Properties
Accessible surface: 491.208	Positive charged surface: 308.137	Negative charged surface: 183.071	Volume: 254.125
Hydrophobic surface: 250.182	Hydrophilic surface: 241.026

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.