COMGENEX-ZINC06771182

MMsINC code: MMs01204154

• Type: Neutral
• Formula: C₂₂H₃₃NO₅
• SMILES: O(CC=C)C1CC(OCc2ccccc2C)(CC(O)C1O)C(=O)NCC(C)C
• InChI: InChI=1/C22H33NO5/c1-5-10-27-19-12-22(11-18(24)20(19)25,21(26)23-13-15(2)3)28-14-17-9-7-6-8-16(17)4/h5-9,15,18-20,24-25H,1,10-14H2,2-4H3,(H,23,26)/t18-,19+,20-,22+/m1/s1

Potential Energy
Epot(MMFF94)=111.189 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 391.508 g/mol
• logS: -3.66449
• SlogP: 2.37582
• Reactive groups: 0

Topological Properties

• Globularity: 0.189641
• Sterimol/B1: 3.19585
• Sterimol/B2: 3.81518
• Sterimol/B3: 6.80902
• Sterimol/B4: 8.59589
• Sterimol/L: 17.0241

Surface and Volume Properties

• Accessible surface: 696.023
• Positive charged surface: 464.915
• Negative charged surface: 231.108
• Volume: 396.25
• Hydrophobic surface: 495.427
• Hydrophilic surface: 200.596

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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