PUBCHEM-ZINC03745143

MMsINC code: MMs03067977

• Type: Neutral
• Formula: C₂₃H₂₃NO₃
• SMILES: O(C)c1ccc(cc1)C(N1CCCC1C(O)=O)c1cc2c(cc1)cccc2
• InChI: InChI=1/C23H23NO3/c1-27-20-12-10-17(11-13-20)22(24-14-4-7-21(24)23(25)26)19-9-8-16-5-2-3-6-18(16)15-19/h2-3,5-6,8-13,15,21-22H,4,7,14H2,1H3,(H,25,26)/t21-,22+/m1/s1

Potential Energy
Epot(MMFF94)=127.64 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 361.441 g/mol
• logS: -5.50071
• SlogP: 4.5823
• Reactive groups: 0

Topological Properties

• Globularity: 0.166817
• Sterimol/B1: 2.14305
• Sterimol/B2: 3.50122
• Sterimol/B3: 4.96633
• Sterimol/B4: 9.50083
• Sterimol/L: 15.3095

Surface and Volume Properties

• Accessible surface: 608.777
• Positive charged surface: 413.503
• Negative charged surface: 188.156
• Volume: 355.75
• Hydrophobic surface: 535.831
• Hydrophilic surface: 72.946

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: 0
• Oprea's lead like rule: 1