PUBCHEM-ZINC05766260

MMsINC code: MMs03379496

• Type: Neutral
• Formula: C₂₇H₃₅NO₂
• SMILES: O(C)c1ccc(NC(=O)\C=C(\C=C/C=C(\C=C\C=2C(CCCC=2C)(C)C)/C)/C)cc1
• InChI: InChI=1/C27H35NO2/c1-20(12-17-25-22(3)11-8-18-27(25,4)5)9-7-10-21(2)19-26(29)28-23-13-15-24(30-6)16-14-23/h7,9-10,12-17,19H,8,11,18H2,1-6H3,(H,28,29)/b10-7-,17-12+,20-9+,21-19-

Potential Energy
Epot(MMFF94)=148.064 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 405.582 g/mol
• logS: -9.6484
• SlogP: 7.1653
• Reactive groups: 0

Topological Properties

• Globularity: 0.0806275
• Sterimol/B1: 3.56704
• Sterimol/B2: 4.76443
• Sterimol/B3: 5.3177
• Sterimol/B4: 7.26017
• Sterimol/L: 19.8774

Surface and Volume Properties

• Accessible surface: 758.429
• Positive charged surface: 526.678
• Negative charged surface: 231.751
• Volume: 439.875
• Hydrophobic surface: 679.951
• Hydrophilic surface: 78.478

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