ENAMINE-ZINC06266053

MMsINC code: MMs01660342

• Type: Neutral
• Formula: C₂₂H₂₇NO₄
• SMILES: O(C)c1cc2c(cc1C(OCC(=O)NC1CCCC(C)C1C)=O)cccc2
• InChI: InChI=1/C22H27NO4/c1-14-7-6-10-19(15(14)2)23-21(24)13-27-22(25)18-11-16-8-4-5-9-17(16)12-20(18)26-3/h4-5,8-9,11-12,14-15,19H,6-7,10,13H2,1-3H3,(H,23,24)/t14-,15-,19-/m1/s1

Potential Energy
Epot(MMFF94)=101.386 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 369.461 g/mol
• logS: -6.05557
• SlogP: 3.9461
• Reactive groups: 0

Topological Properties

• Globularity: 0.0413669
• Sterimol/B1: 2.57226
• Sterimol/B2: 4.78781
• Sterimol/B3: 5.34866
• Sterimol/B4: 7.17133
• Sterimol/L: 18.4157

Surface and Volume Properties

• Accessible surface: 660.568
• Positive charged surface: 450.703
• Negative charged surface: 199.895
• Volume: 367
• Hydrophobic surface: 548.759
• Hydrophilic surface: 111.809

Pharmacophoric Properties

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