OAKWOOD-ZINC04240291

MMsINC code: MMs02548194

• Type: Neutral
• Formula: C₂₇H₃₄N₂O₆
• SMILES: O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CCCCNC(OC(C)(C)C)=O)CC(O)=O
• InChI: InChI=1/C27H34N2O6/c1-27(2,3)35-25(32)28-15-9-8-10-18(16-24(30)31)29-26(33)34-17-23-21-13-6-4-11-19(21)20-12-5-7-14-22(20)23/h4-7,11-14,18,23H,8-10,15-17H2,1-3H3,(H,28,32)(H,29,33)(H,30,31)/t18-/m0/s1

Potential Energy
Epot(MMFF94)=57.0428 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 482.577 g/mol
• logS: -5.80673
• SlogP: 5.0634
• Reactive groups: 0

Topological Properties

• Globularity: 0.0655728
• Sterimol/B1: 2.89008
• Sterimol/B2: 4.33789
• Sterimol/B3: 5.63601
• Sterimol/B4: 11.3233
• Sterimol/L: 22.3376

Surface and Volume Properties

• Accessible surface: 860.484
• Positive charged surface: 553.43
• Negative charged surface: 297.478
• Volume: 472.125
• Hydrophobic surface: 628.827
• Hydrophilic surface: 231.657

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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: 1
• Oprea's lead like rule: 0