BACHEM-ZINC04899630

MMsINC code: MMs00485126

• Type: Ionized
• Formula: C₂₄H₂₄NO₄-
• SMILES: O(CC1c2c(-c3c1cccc3)cccc2)C(=O)N1C2C(CC1C(=O)[O-])CCCC2
• InChI: InChI=1/C24H25NO4/c26-23(27)22-13-15-7-1-6-12-21(15)25(22)24(28)29-14-20-18-10-4-2-8-16(18)17-9-3-5-11-19(17)20/h2-5,8-11,15,20-22H,1,6-7,12-14H2,(H,26,27)/p-1/t15-,21+,22-/m0/s1

Potential Energy
Epot(MMFF94)=85.9263 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 390.459 g/mol
• logS: -5.93925
• SlogP: 3.3185
• Reactive groups: 0

Topological Properties

• Globularity: 0.0622423
• Sterimol/B1: 3.22203
• Sterimol/B2: 3.69021
• Sterimol/B3: 3.97166
• Sterimol/B4: 8.18831
• Sterimol/L: 17.4291

Surface and Volume Properties

• Accessible surface: 631.129
• Positive charged surface: 388.767
• Negative charged surface: 232.844
• Volume: 377.625
• Hydrophobic surface: 545.669
• Hydrophilic surface: 85.46

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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