OAKWOOD-ZINC04265421

MMsINC code: MMs02550529

• Type: Neutral
• Formula: C₃₀H₃₃NO₅
• SMILES: O(CCCCCC)c1ccc(cc1)C(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)CC(O)=O
• InChI: InChI=1/C30H33NO5/c1-2-3-4-9-18-35-22-16-14-21(15-17-22)28(19-29(32)33)31-30(34)36-20-27-25-12-7-5-10-23(25)24-11-6-8-13-26(24)27/h5-8,10-17,27-28H,2-4,9,18-20H2,1H3,(H,31,34)(H,32,33)/t28-/m1/s1

Potential Energy
Epot(MMFF94)=77.644 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 487.596 g/mol
• logS: -7.86332
• SlogP: 6.7957
• Reactive groups: 0

Topological Properties

• Globularity: 0.0601663
• Sterimol/B1: 2.42461
• Sterimol/B2: 4.94674
• Sterimol/B3: 5.69497
• Sterimol/B4: 9.74246
• Sterimol/L: 25.1487

Surface and Volume Properties

• Accessible surface: 876.852
• Positive charged surface: 556.655
• Negative charged surface: 310.346
• Volume: 487
• Hydrophobic surface: 722.44
• Hydrophilic surface: 154.412

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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