IBS-ZINC06624421

MMsINC code: MMs01958491

• Type: Neutral
• Formula: C₂₄H₃₀N₂O₅
• SMILES: O(C)c1cc2c(cc1OC)CCN(C(=O)NC(C(CC)C)C(O)=O)C2c1ccccc1
• InChI: InChI=1/C24H30N2O5/c1-5-15(2)21(23(27)28)25-24(29)26-12-11-17-13-19(30-3)20(31-4)14-18(17)22(26)16-9-7-6-8-10-16/h6-10,13-15,21-22H,5,11-12H2,1-4H3,(H,25,29)(H,27,28)/t15-,21+,22+/m1/s1

Potential Energy
Epot(MMFF94)=107.076 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 426.513 g/mol
• logS: -4.56058
• SlogP: 3.95567
• Reactive groups: 0

Topological Properties

• Globularity: 0.245886
• Sterimol/B1: 5.14922
• Sterimol/B2: 5.57039
• Sterimol/B3: 5.57049
• Sterimol/B4: 7.45061
• Sterimol/L: 16.8909

Surface and Volume Properties

• Accessible surface: 699.802
• Positive charged surface: 487.128
• Negative charged surface: 212.674
• Volume: 418
• Hydrophobic surface: 535.672
• Hydrophilic surface: 164.13

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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