CHEMBLOCK-ZINC03624351

MMsINC code: MMs00538681

• Type: Neutral
• Formula: C₂₁H₂₅NO₄
• SMILES: O(CC)c1ccc(cc1)C(NC(=O)CCCc1ccccc1)CC(O)=O
• InChI: InChI=1/C21H25NO4/c1-2-26-18-13-11-17(12-14-18)19(15-21(24)25)22-20(23)10-6-9-16-7-4-3-5-8-16/h3-5,7-8,11-14,19H,2,6,9-10,15H2,1H3,(H,22,23)(H,24,25)/t19-/m1/s1

Potential Energy
Epot(MMFF94)=52.8721 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 355.434 g/mol
• logS: -4.01287
• SlogP: 3.83567
• Reactive groups: 0

Topological Properties

• Globularity: 0.0431394
• Sterimol/B1: 2.14709
• Sterimol/B2: 3.26043
• Sterimol/B3: 3.9902
• Sterimol/B4: 8.99481
• Sterimol/L: 21.2089

Surface and Volume Properties

• Accessible surface: 678.78
• Positive charged surface: 436.506
• Negative charged surface: 242.275
• Volume: 358.375
• Hydrophobic surface: 531.256
• Hydrophilic surface: 147.524

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: 0
• Oprea's lead like rule: 1