ENAMINE-ZINC05788232

MMsINC code: MMs01638787

• Type: Neutral
• Formula: C₂₂H₃₁NO₅
• SMILES: O(C(=O)COC(=O)CNC(=O)c1ccc(cc1)C)C1CC(CCC1C(C)C)C
• InChI: InChI=1/C22H31NO5/c1-14(2)18-10-7-16(4)11-19(18)28-21(25)13-27-20(24)12-23-22(26)17-8-5-15(3)6-9-17/h5-6,8-9,14,16,18-19H,7,10-13H2,1-4H3,(H,23,26)/t16-,18+,19+/m0/s1

Potential Energy
Epot(MMFF94)=81.7784 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 389.492 g/mol
• logS: -6.03984
• SlogP: 3.27202
• Reactive groups: 1

Topological Properties

• Globularity: 0.0508772
• Sterimol/B1: 2.46449
• Sterimol/B2: 5.33608
• Sterimol/B3: 5.66917
• Sterimol/B4: 5.92155
• Sterimol/L: 20.9782

Surface and Volume Properties

• Accessible surface: 722.194
• Positive charged surface: 474.721
• Negative charged surface: 247.473
• Volume: 393.25
• Hydrophobic surface: 549.737
• Hydrophilic surface: 172.457

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