COMGENEX-ZINC06771153

MMsINC code: MMs01204103

• Type: Neutral
• Formula: C₂₀H₂₉NO₆
• SMILES: O(CC=C)C1CC(OCc2ccccc2)(CC(O)C1O)C(=O)NCCOC
• InChI: InChI=1/C20H29NO6/c1-3-10-26-17-13-20(12-16(22)18(17)23,19(24)21-9-11-25-2)27-14-15-7-5-4-6-8-15/h3-8,16-18,22-23H,1,9-14H2,2H3,(H,21,24)/t16-,17+,18-,20+/m1/s1

Potential Energy
Epot(MMFF94)=112.993 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 379.453 g/mol
• logS: -2.60246
• SlogP: 1.0578
• Reactive groups: 0

Topological Properties

• Globularity: 0.15118
• Sterimol/B1: 2.3557
• Sterimol/B2: 4.19536
• Sterimol/B3: 4.46115
• Sterimol/B4: 9.38959
• Sterimol/L: 16.4906

Surface and Volume Properties

• Accessible surface: 659.391
• Positive charged surface: 460.031
• Negative charged surface: 199.359
• Volume: 372
• Hydrophobic surface: 483.932
• Hydrophilic surface: 175.459

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• 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