PUBCHEM-ZINC05766265

MMsINC code: MMs03379500

• Type: Neutral
• Formula: C₂₈H₃₅NO₃
• SMILES: O(C(=O)\C=C(\C=C/C=C(\C=C\C=1C(CCCC=1C)(C)C)/C)/C)c1ccc(NC(=O)C)cc1
• InChI: InChI=1/C28H35NO3/c1-20(12-17-26-22(3)11-8-18-28(26,5)6)9-7-10-21(2)19-27(31)32-25-15-13-24(14-16-25)29-23(4)30/h7,9-10,12-17,19H,8,11,18H2,1-6H3,(H,29,30)/b10-7-,17-12+,20-9+,21-19-

Potential Energy
Epot(MMFF94)=158.578 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 433.592 g/mol
• logS: -9.95154
• SlogP: 7.082
• Reactive groups: 0

Topological Properties

• Globularity: 0.0712049
• Sterimol/B1: 3.53239
• Sterimol/B2: 5.18217
• Sterimol/B3: 5.4428
• Sterimol/B4: 7.95997
• Sterimol/L: 19.8875

Surface and Volume Properties

• Accessible surface: 794.242
• Positive charged surface: 519.094
• Negative charged surface: 275.148
• Volume: 455.75
• Hydrophobic surface: 683.884
• Hydrophilic surface: 110.358

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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: 1
• Oprea's lead like rule: 1