ENAMINE-ZINC03567728

MMsINC code: MMs01512397

• Type: Neutral
• Formula: C₂₁H₂₄N₂O₅
• SMILES: O=C1N(CC=C)C(=O)c2c1cc(cc2)C(OCC(=O)NC1CCCCC1C)=O
• InChI: InChI=1/C21H24N2O5/c1-3-10-23-19(25)15-9-8-14(11-16(15)20(23)26)21(27)28-12-18(24)22-17-7-5-4-6-13(17)2/h3,8-9,11,13,17H,1,4-7,10,12H2,2H3,(H,22,24)/t13-,17+/m0/s1

Potential Energy
Epot(MMFF94)=55.322 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 384.432 g/mol
• logS: -4.65817
• SlogP: 2.3203
• Reactive groups: 0

Topological Properties

• Globularity: 0.0396838
• Sterimol/B1: 2.12208
• Sterimol/B2: 2.46143
• Sterimol/B3: 5.47601
• Sterimol/B4: 5.48433
• Sterimol/L: 21.272

Surface and Volume Properties

• Accessible surface: 674.346
• Positive charged surface: 426.752
• Negative charged surface: 247.594
• Volume: 365.125
• Hydrophobic surface: 451.705
• Hydrophilic surface: 222.641

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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: 0
• Oprea's lead like rule: 1