MMsINC Database Search


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MMsINC code: MMs03084508

Type: Neutral
Formula: C₁₃H₁₈N₂O₄

SMILES:

OC(C(N)C(=O)NC(Cc1ccccc1)C(O)=O)C

InChI:

InChI=1/C13H18N2O4/c1-8(16)11(14)12(17)15-10(13(18)19)7-9-5-3-2-4-6-9/h2-6,8,10-11,16H,7,14H2,1H3,(H,15,17)(H,18,19)/t8-,10-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6842 kcal/mol

Physical Properties
Molecular Weight: 266.297 g/mol	logS: -1.40435	SlogP: -0.49343	Reactive groups: 0

Topological Properties
Globularity: 0.15301	Sterimol/B1: 2.91217	Sterimol/B2: 3.90566	Sterimol/B3: 4.20028
Sterimol/B4: 7.62187	Sterimol/L: 11.3553

Surface and Volume Properties
Accessible surface: 484.419	Positive charged surface: 299	Negative charged surface: 185.419	Volume: 255.375
Hydrophobic surface: 269.861	Hydrophilic surface: 214.558

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.