PUBCHEM-ZINC05252935

MMsINC code: MMs03228359

• Type: Neutral
• Formula: C₁₈H₂₀N₂O₅
• SMILES: Oc1ccc(cc1)CCC(=O)NNC(=O)C1C2CC(C=C2)C1C(O)=O
• InChI: InChI=1/C18H20N2O5/c21-13-6-1-10(2-7-13)3-8-14(22)19-20-17(23)15-11-4-5-12(9-11)16(15)18(24)25/h1-2,4-7,11-12,15-16,21H,3,8-9H2,(H,19,22)(H,20,23)(H,24,25)/t11-,12+,15-,16+/m1/s1

Potential Energy
Epot(MMFF94)=101.419 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 344.367 g/mol
• logS: -1.73742
• SlogP: 0.99507
• Reactive groups: 0

Topological Properties

• Globularity: 0.0507741
• Sterimol/B1: 2.801
• Sterimol/B2: 3.79761
• Sterimol/B3: 3.98215
• Sterimol/B4: 5.09475
• Sterimol/L: 19.087

Surface and Volume Properties

• Accessible surface: 587.418
• Positive charged surface: 390.328
• Negative charged surface: 197.09
• Volume: 314
• Hydrophobic surface: 377.939
• Hydrophilic surface: 209.479

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1