ANALYTICONDISCOVERY-ZINC03840155

MMsINC code: MMs00027039

• Type: Neutral
• Formula: C₁₉H₂₉N₃O₇
• SMILES: OC1C(NC(=O)CC2(CCCC2)CC(O)=O)C=C(CC1O)C(=O)NCCC(=O)N
• InChI: InChI=1/C19H29N3O7/c20-14(24)3-6-21-18(29)11-7-12(17(28)13(23)8-11)22-15(25)9-19(10-16(26)27)4-1-2-5-19/h7,12-13,17,23,28H,1-6,8-10H2,(H2,20,24)(H,21,29)(H,22,25)(H,26,27)/t12-,13-,17-/m1/s1

Potential Energy
Epot(MMFF94)=59.8108 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 411.455 g/mol
• logS: -2.15754
• SlogP: -1.0601
• Reactive groups: 0

Topological Properties

• Globularity: 0.0553258
• Sterimol/B1: 2.18252
• Sterimol/B2: 2.61434
• Sterimol/B3: 4.75208
• Sterimol/B4: 9.10832
• Sterimol/L: 19.1254

Surface and Volume Properties

• Accessible surface: 688.788
• Positive charged surface: 492.891
• Negative charged surface: 195.896
• Volume: 374.625
• Hydrophobic surface: 342.752
• Hydrophilic surface: 346.036

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• 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: 1
• Oprea's lead like rule: 0