COMGENEX-ZINC06771205

MMsINC code: MMs01204181

• Type: Neutral
• Formula: C₂₀H₂₉NO₅
• SMILES: O(CC=C)C1CC(OCc2ccccc2)(CC(O)C1O)C(=O)NC(C)C
• InChI: InChI=1/C20H29NO5/c1-4-10-25-17-12-20(11-16(22)18(17)23,19(24)21-14(2)3)26-13-15-8-6-5-7-9-15/h4-9,14,16-18,22-23H,1,10-13H2,2-3H3,(H,21,24)/t16-,17+,18-,20+/m1/s1

Potential Energy
Epot(MMFF94)=104.015 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 363.454 g/mol
• logS: -3.11424
• SlogP: 1.8198
• Reactive groups: 0

Topological Properties

• Globularity: 0.170098
• Sterimol/B1: 2.64855
• Sterimol/B2: 3.62209
• Sterimol/B3: 5.67709
• Sterimol/B4: 8.82266
• Sterimol/L: 16.9849

Surface and Volume Properties

• Accessible surface: 644.216
• Positive charged surface: 404.039
• Negative charged surface: 240.176
• Volume: 362.125
• Hydrophobic surface: 438.181
• Hydrophilic surface: 206.035

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