IBS-ZINC02376158

MMsINC code: MMs01847122

• Type: Neutral
• Formula: C₁₄H₁₈N₂O₅
• SMILES: Oc1ccc(cc1)C(=O)NNC(=O)CCC(CC)C(O)=O
• InChI: InChI=1/C14H18N2O5/c1-2-9(14(20)21)5-8-12(18)15-16-13(19)10-3-6-11(17)7-4-10/h3-4,6-7,9,17H,2,5,8H2,1H3,(H,15,18)(H,16,19)(H,20,21)/t9-/m0/s1

Potential Energy
Epot(MMFF94)=56.6448 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 294.307 g/mol
• logS: -2.13199
• SlogP: 1.0442
• Reactive groups: 0

Topological Properties

• Globularity: 0.0240538
• Sterimol/B1: 2.20891
• Sterimol/B2: 2.51876
• Sterimol/B3: 4.00428
• Sterimol/B4: 6.22562
• Sterimol/L: 17.6989

Surface and Volume Properties

• Accessible surface: 551.705
• Positive charged surface: 336.674
• Negative charged surface: 215.03
• Volume: 270.625
• Hydrophobic surface: 294.529
• Hydrophilic surface: 257.176

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