CHEMBLOCK-ZINC04653331

MMsINC code: MMs00567663

• Type: Neutral
• Formula: C₂₄H₃₃NO₄
• SMILES: O(CC)c1ccc(cc1)C(NC(=O)C12CC3CC(C1)CC(C2)C3)CC(OCC)=O
• InChI: InChI=1/C24H33NO4/c1-3-28-20-7-5-19(6-8-20)21(12-22(26)29-4-2)25-23(27)24-13-16-9-17(14-24)11-18(10-16)15-24/h5-8,16-18,21H,3-4,9-15H2,1-2H3,(H,25,27)/t16-,17+,18-,21-,24-/m0/s1

Potential Energy
Epot(MMFF94)=69.0352 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 399.531 g/mol
• logS: -5.92377
• SlogP: 4.5077
• Reactive groups: 1

Topological Properties

• Globularity: 0.0846614
• Sterimol/B1: 2.19283
• Sterimol/B2: 3.82815
• Sterimol/B3: 4.24174
• Sterimol/B4: 12.6468
• Sterimol/L: 16.2292

Surface and Volume Properties

• Accessible surface: 707.093
• Positive charged surface: 525.635
• Negative charged surface: 181.459
• Volume: 400
• Hydrophobic surface: 605.985
• Hydrophilic surface: 101.108

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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