ENAMINE-ZINC04580023

MMsINC code: MMs01548579

• Type: Neutral
• Formula: C₂₃H₂₇NO₄
• SMILES: O1c2cc(OCC(=O)NC(C)C34CC5CC(C3)CC(C4)C5)ccc2C=CC1=O
• InChI: InChI=1/C23H27NO4/c1-14(23-10-15-6-16(11-23)8-17(7-15)12-23)24-21(25)13-27-19-4-2-18-3-5-22(26)28-20(18)9-19/h2-5,9,14-17H,6-8,10-13H2,1H3,(H,24,25)/t14-,15-,16+,17-,23-/m1/s1

Potential Energy
Epot(MMFF94)=108.86 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 381.472 g/mol
• logS: -7.03888
• SlogP: 3.7187
• Reactive groups: 0

Topological Properties

• Globularity: 0.0477844
• Sterimol/B1: 2.1574
• Sterimol/B2: 2.4147
• Sterimol/B3: 5.20391
• Sterimol/B4: 6.78025
• Sterimol/L: 19.6246

Surface and Volume Properties

• Accessible surface: 633.735
• Positive charged surface: 418.682
• Negative charged surface: 215.053
• Volume: 364
• Hydrophobic surface: 505.82
• Hydrophilic surface: 127.915

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1