PUBCHEM-ZINC01353320

MMsINC code: MMs02798774

• Type: Neutral
• Formula: C₂₇H₂₉NO₃
• SMILES: O(CC)c1cc(ccc1)C(N1CCCCC1C(O)=O)c1ccc(cc1)-c1ccccc1
• InChI: InChI=1/C27H29NO3/c1-2-31-24-12-8-11-23(19-24)26(28-18-7-6-13-25(28)27(29)30)22-16-14-21(15-17-22)20-9-4-3-5-10-20/h3-5,8-12,14-17,19,25-26H,2,6-7,13,18H2,1H3,(H,29,30)/t25-,26+/m1/s1

Potential Energy
Epot(MMFF94)=144.292 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 415.533 g/mol
• logS: -6.57819
• SlogP: 5.8763
• Reactive groups: 0

Topological Properties

• Globularity: 0.110642
• Sterimol/B1: 2.12992
• Sterimol/B2: 2.70738
• Sterimol/B3: 5.67924
• Sterimol/B4: 12.016
• Sterimol/L: 17.3809

Surface and Volume Properties

• Accessible surface: 700.373
• Positive charged surface: 445.887
• Negative charged surface: 243.996
• Volume: 417.875
• Hydrophobic surface: 610.002
• Hydrophilic surface: 90.371

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 1