PUBCHEM-ZINC05132589

MMsINC code: MMs03207544

• Type: Neutral
• Formula: C₂₃H₃₅NO₃
• SMILES: OC(\C(=C/C)\C)C(\C=C(/C=C\C=C/C=C\C=C(\C(=O)NC(CO)C)/C)\C)C
• InChI: InChI=1/C23H35NO3/c1-7-18(3)22(26)20(5)15-17(2)13-11-9-8-10-12-14-19(4)23(27)24-21(6)16-25/h7-15,20-22,25-26H,16H2,1-6H3,(H,24,27)/b9-8-,12-10-,13-11-,17-15-,18-7-,19-14+/t20-,21-,22-/m0/s1

Potential Energy
Epot(MMFF94)=128.403 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 373.537 g/mol
• logS: -5.68311
• SlogP: 4.0078
• Reactive groups: 0

Topological Properties

• Globularity: 0.0633674
• Sterimol/B1: 2.52009
• Sterimol/B2: 4.44026
• Sterimol/B3: 5.85392
• Sterimol/B4: 5.95677
• Sterimol/L: 21.1826

Surface and Volume Properties

• Accessible surface: 742.259
• Positive charged surface: 469.796
• Negative charged surface: 272.463
• Volume: 405.875
• Hydrophobic surface: 573.658
• Hydrophilic surface: 168.601

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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