PUBCHEM-ZINC06655998

MMsINC code: MMs03835724

• Type: Neutral
• Formula: C₂₀H₃₅NO₃
• SMILES: O=C1CCC(\C=C\C(O)CCCCC)C1CCCCCCC(=O)N
• InChI: InChI=1/C20H35NO3/c1-2-3-6-9-17(22)14-12-16-13-15-19(23)18(16)10-7-4-5-8-11-20(21)24/h12,14,16-18,22H,2-11,13,15H2,1H3,(H2,21,24)/b14-12+/t16-,17-,18-/m1/s1

Potential Energy
Epot(MMFF94)=30.1392 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 337.504 g/mol
• logS: -4.15498
• SlogP: 3.905
• Reactive groups: 0

Topological Properties

• Globularity: 0.0481523
• Sterimol/B1: 2.30959
• Sterimol/B2: 2.70929
• Sterimol/B3: 3.93764
• Sterimol/B4: 12.2201
• Sterimol/L: 17.0057

Surface and Volume Properties

• Accessible surface: 704.887
• Positive charged surface: 532.1
• Negative charged surface: 172.787
• Volume: 366.75
• Hydrophobic surface: 484.026
• Hydrophilic surface: 220.861

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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