PUBCHEM-ZINC06615310

MMsINC code: MMs03820517

• Type: Ionized
• Formula: C₁₉H₂₅N₂O₇-
• SMILES: O(Cc1ccc(cc1)CC(=O)[O-])C(=O)C(NC(OC(C)(C)C)=O)CCC(=O)N
• InChI: InChI=1/C19H26N2O7/c1-19(2,3)28-18(26)21-14(8-9-15(20)22)17(25)27-11-13-6-4-12(5-7-13)10-16(23)24/h4-7,14H,8-11H2,1-3H3,(H2,20,22)(H,21,26)(H,23,24)/p-1/t14-/m1/s1

Potential Energy
Epot(MMFF94)=30.065 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 393.416 g/mol
• logS: -3.6512
• SlogP: 0.44737
• Reactive groups: 0

Topological Properties

• Globularity: 0.0515071
• Sterimol/B1: 3.2092
• Sterimol/B2: 4.45625
• Sterimol/B3: 4.68855
• Sterimol/B4: 6.91951
• Sterimol/L: 19.8866

Surface and Volume Properties

• Accessible surface: 712.726
• Positive charged surface: 437.487
• Negative charged surface: 275.24
• Volume: 367.875
• Hydrophobic surface: 388.79
• Hydrophilic surface: 323.936

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 2
• 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