PUBCHEM-ZINC05714777

MMsINC code: MMs03356423

• Type: Neutral
• Formula: C₂₂H₃₅NO₅
• SMILES: Oc1c(cc(cc1C(C)(C)C)CC(NC(OC(C)(C)C)=O)C(O)=O)C(C)(C)C
• InChI: InChI=1/C22H35NO5/c1-20(2,3)14-10-13(11-15(17(14)24)21(4,5)6)12-16(18(25)26)23-19(27)28-22(7,8)9/h10-11,16,24H,12H2,1-9H3,(H,23,27)(H,25,26)/t16-/m1/s1

Potential Energy
Epot(MMFF94)=112.867 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 393.524 g/mol
• logS: -5.69708
• SlogP: 4.50757
• Reactive groups: 0

Topological Properties

• Globularity: 0.256262
• Sterimol/B1: 3.40921
• Sterimol/B2: 3.60293
• Sterimol/B3: 5.80469
• Sterimol/B4: 8.76982
• Sterimol/L: 14.9549

Surface and Volume Properties

• Accessible surface: 676.873
• Positive charged surface: 442.692
• Negative charged surface: 234.181
• Volume: 399.625
• Hydrophobic surface: 402.231
• Hydrophilic surface: 274.642

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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