PUBCHEM-ZINC03873861

MMsINC code: MMs03082081

• Type: Ionized
• Formula: C₂₅H₃₂NO₄-
• SMILES: OC1Cc2n(c(cc2C1\C=C\C(O)CCCCC)CCCC(=O)[O-])-c1ccccc1
• InChI: InChI=1/C25H33NO4/c1-2-3-5-12-20(27)14-15-21-22-16-19(11-8-13-25(29)30)26(23(22)17-24(21)28)18-9-6-4-7-10-18/h4,6-7,9-10,14-16,20-21,24,27-28H,2-3,5,8,11-13,17H2,1H3,(H,29,30)/p-1/b15-14+/t20-,21+,24-/m0/s1

Potential Energy
Epot(MMFF94)=89.2167 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 410.534 g/mol
• logS: -4.49566
• SlogP: 3.04784
• Reactive groups: 0

Topological Properties

• Globularity: 0.0276459
• Sterimol/B1: 3.20659
• Sterimol/B2: 3.8678
• Sterimol/B3: 6.0098
• Sterimol/B4: 7.53937
• Sterimol/L: 21.8749

Surface and Volume Properties

• Accessible surface: 758.733
• Positive charged surface: 502.413
• Negative charged surface: 256.32
• Volume: 425
• Hydrophobic surface: 553.261
• Hydrophilic surface: 205.472

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 2
• 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