CHEMDIV-ZINC03039363

MMsINC code: MMs00906663

• Type: Neutral
• Formula: C₃₀H₃₈N₂O₄
• SMILES: O(CC)c1ccc(cc1OC)C1N(C2CCCc3c2cccc3)C(=O)CN(C1=O)C1CCCCCC1
• InChI: InChI=1/C30H38N2O4/c1-3-36-26-18-17-22(19-27(26)35-2)29-30(34)31(23-13-6-4-5-7-14-23)20-28(33)32(29)25-16-10-12-21-11-8-9-15-24(21)25/h8-9,11,15,17-19,23,25,29H,3-7,10,12-14,16,20H2,1-2H3/t25-,29-/m0/s1

Potential Energy
Epot(MMFF94)=183.499 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 490.644 g/mol
• logS: -6.72353
• SlogP: 5.79717
• Reactive groups: 0

Topological Properties

• Globularity: 0.190502
• Sterimol/B1: 2.18133
• Sterimol/B2: 4.77705
• Sterimol/B3: 6.17012
• Sterimol/B4: 13.3902
• Sterimol/L: 16.0096

Surface and Volume Properties

• Accessible surface: 773.38
• Positive charged surface: 562.375
• Negative charged surface: 211.005
• Volume: 487.875
• Hydrophobic surface: 687.796
• Hydrophilic surface: 85.584

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0