COMGENEX-ZINC06727728

MMsINC code: MMs01195934

• Type: Neutral
• Formula: C₂₁H₂₆N₂O₆
• SMILES: O1CC(N(C(=O)c2cc(OC)ccc2)C12CCN(CC2)C(=O)C1CCC1)C(O)=O
• InChI: InChI=1/C21H26N2O6/c1-28-16-7-3-6-15(12-16)19(25)23-17(20(26)27)13-29-21(23)8-10-22(11-9-21)18(24)14-4-2-5-14/h3,6-7,12,14,17H,2,4-5,8-11,13H2,1H3,(H,26,27)/t17-/m0/s1

Potential Energy
Epot(MMFF94)=256.801 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 402.447 g/mol
• logS: -3.26172
• SlogP: 1.7396
• Reactive groups: 0

Topological Properties

• Globularity: 0.0900221
• Sterimol/B1: 2.48236
• Sterimol/B2: 3.53714
• Sterimol/B3: 4.07195
• Sterimol/B4: 10.3823
• Sterimol/L: 15.2133

Surface and Volume Properties

• Accessible surface: 607.536
• Positive charged surface: 329.518
• Negative charged surface: 125.827
• Volume: 361.375
• Hydrophobic surface: 501.878
• Hydrophilic surface: 105.658

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• 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