OAKWOOD-ZINC04265378

MMsINC code: MMs02550528

• Type: Ionized
• Formula: C₃₁H₂₆NO₅-
• SMILES: O(Cc1ccccc1)c1ccc(cc1)C(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)CC(=O)[O-]
• InChI: InChI=1/C31H27NO5/c33-30(34)18-29(22-14-16-23(17-15-22)36-19-21-8-2-1-3-9-21)32-31(35)37-20-28-26-12-6-4-10-24(26)25-11-5-7-13-27(25)28/h1-17,28-29H,18-20H2,(H,32,35)(H,33,34)/p-1/t29-/m0/s1

Potential Energy
Epot(MMFF94)=78.7509 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 492.551 g/mol
• logS: -7.81703
• SlogP: 5.3473
• Reactive groups: 0

Topological Properties

• Globularity: 0.0246817
• Sterimol/B1: 3.35163
• Sterimol/B2: 3.99797
• Sterimol/B3: 4.62342
• Sterimol/B4: 9.66551
• Sterimol/L: 23.9778

Surface and Volume Properties

• Accessible surface: 847.001
• Positive charged surface: 451.03
• Negative charged surface: 385.634
• Volume: 478.25
• Hydrophobic surface: 706.566
• Hydrophilic surface: 140.435

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 2
• 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