ENAMINE-ZINC03166801

MMsINC code: MMs01292906

• Type: Neutral
• Formula: C₁₈H₂₁NO₄
• SMILES: O(CC(=O)NCCCCCC(O)=O)c1cc2c(cc1)cccc2
• InChI: InChI=1/C18H21NO4/c20-17(19-11-5-1-2-8-18(21)22)13-23-16-10-9-14-6-3-4-7-15(14)12-16/h3-4,6-7,9-10,12H,1-2,5,8,11,13H2,(H,19,20)(H,21,22)

Potential Energy
Epot(MMFF94)=53.251 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 315.369 g/mol
• logS: -3.96878
• SlogP: 2.9798
• Reactive groups: 0

Topological Properties

• Globularity: 0.00627739
• Sterimol/B1: 2.37457
• Sterimol/B2: 2.37636
• Sterimol/B3: 3.65803
• Sterimol/B4: 4.51319
• Sterimol/L: 22.8795

Surface and Volume Properties

• Accessible surface: 627.478
• Positive charged surface: 394.413
• Negative charged surface: 221.994
• Volume: 309.625
• Hydrophobic surface: 466.288
• Hydrophilic surface: 161.19

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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