BACHEM-ZINC02522614

MMsINC code: MMs00483396

• Type: Neutral
• Formula: C₁₄H₁₉N₃O₅
• SMILES: Oc1ccc(cc1)CC(NC(=O)CN)C(=O)NC(C(O)=O)C
• InChI: InChI=1/C14H19N3O5/c1-8(14(21)22)16-13(20)11(17-12(19)7-15)6-9-2-4-10(18)5-3-9/h2-5,8,11,18H,6-7,15H2,1H3,(H,16,20)(H,17,19)(H,21,22)/t8-,11-/m0/s1

Potential Energy
Epot(MMFF94)=90.5556 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 309.322 g/mol
• logS: -1.41751
• SlogP: -1.03253
• Reactive groups: 0

Topological Properties

• Globularity: 0.0665092
• Sterimol/B1: 2.25173
• Sterimol/B2: 4.15887
• Sterimol/B3: 5.50203
• Sterimol/B4: 6.37208
• Sterimol/L: 15.2013

Surface and Volume Properties

• Accessible surface: 551.094
• Positive charged surface: 362.898
• Negative charged surface: 188.196
• Volume: 283
• Hydrophobic surface: 267.334
• Hydrophilic surface: 283.76

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• 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