CHEMBLOCK-ZINC04694020

MMsINC code: MMs00570032

• Type: Neutral
• Formula: C₂₄H₂₅NO₄
• SMILES: OC1(CCCCC1)C#Cc1ccc(cc1)C(=O)NC(CC(O)=O)c1ccccc1
• InChI: InChI=1/C24H25NO4/c26-22(27)17-21(19-7-3-1-4-8-19)25-23(28)20-11-9-18(10-12-20)13-16-24(29)14-5-2-6-15-24/h1,3-4,7-12,21,29H,2,5-6,14-15,17H2,(H,25,28)(H,26,27)/t21-/m0/s1

Potential Energy
Epot(MMFF94)=58.8373 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 391.467 g/mol
• logS: -5.34707
• SlogP: 3.77461
• Reactive groups: 0

Topological Properties

• Globularity: 0.0541294
• Sterimol/B1: 2.42359
• Sterimol/B2: 3.56292
• Sterimol/B3: 4.88286
• Sterimol/B4: 7.59716
• Sterimol/L: 18.6332

Surface and Volume Properties

• Accessible surface: 692.864
• Positive charged surface: 424.509
• Negative charged surface: 268.354
• Volume: 382.5
• Hydrophobic surface: 532.785
• Hydrophilic surface: 160.079

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: 0
• Oprea's lead like rule: 1