PUBCHEM-ZINC06582201

MMsINC code: MMs03808078

• Type: Neutral
• Formula: C₂₃H₂₇NO₄
• SMILES: OC1CC(CCC1c1ccc(cc1)C(=O)NCCCC(O)=O)c1ccccc1
• InChI: InChI=1/C23H27NO4/c25-21-15-19(16-5-2-1-3-6-16)12-13-20(21)17-8-10-18(11-9-17)23(28)24-14-4-7-22(26)27/h1-3,5-6,8-11,19-21,25H,4,7,12-15H2,(H,24,28)(H,26,27)/t19-,20+,21-/m0/s1

Potential Energy
Epot(MMFF94)=69.9272 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 381.472 g/mol
• logS: -4.08912
• SlogP: 3.6934
• Reactive groups: 0

Topological Properties

• Globularity: 0.0275152
• Sterimol/B1: 3.5927
• Sterimol/B2: 3.65202
• Sterimol/B3: 4.53078
• Sterimol/B4: 6.14149
• Sterimol/L: 23.1046

Surface and Volume Properties

• Accessible surface: 694.918
• Positive charged surface: 441.734
• Negative charged surface: 253.184
• Volume: 379.875
• Hydrophobic surface: 511.115
• Hydrophilic surface: 183.803

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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