MMsINC Database Search


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MMsINC code: MMs03146955

Type: Neutral
Formula: C₁₃H₁₈N₂O₄

SMILES:

Oc1ccc(NC(=O)C(N)CC(C)C)cc1C(O)=O

InChI:

InChI=1/C13H18N2O4/c1-7(2)5-10(14)12(17)15-8-3-4-11(16)9(6-8)13(18)19/h3-4,6-7,10,16H,5,14H2,1-2H3,(H,15,17)(H,18,19)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2406 kcal/mol

Physical Properties
Molecular Weight: 266.297 g/mol	logS: -2.4452	SlogP: 1.4023	Reactive groups: 0

Topological Properties
Globularity: 0.0869214	Sterimol/B1: 2.40709	Sterimol/B2: 4.0462	Sterimol/B3: 5.5328
Sterimol/B4: 5.76027	Sterimol/L: 14.742

Surface and Volume Properties
Accessible surface: 504.58	Positive charged surface: 337.479	Negative charged surface: 167.101	Volume: 252.75
Hydrophobic surface: 247.652	Hydrophilic surface: 256.928

Pharmacophoric Properties
Hydrogen bond donors: 5	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.