CHEMDIV-ZINC03958609

MMsINC code: MMs00921785

• Type: Ionized
• Formula: C₂₂H₂₄NO₇-
• SMILES: O(CC)c1cc2c(cc1OCC)C(=O)N(C)C(C2C(=O)[O-])c1cc(O)c(OC)cc1
• InChI: InChI=1/C22H25NO7/c1-5-29-17-10-13-14(11-18(17)30-6-2)21(25)23(3)20(19(13)22(26)27)12-7-8-16(28-4)15(24)9-12/h7-11,19-20,24H,5-6H2,1-4H3,(H,26,27)/p-1/t19-,20-/m1/s1

Potential Energy
Epot(MMFF94)=91.0455 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 414.434 g/mol
• logS: -3.95125
• SlogP: 1.9541
• Reactive groups: 0

Topological Properties

• Globularity: 0.281349
• Sterimol/B1: 2.35012
• Sterimol/B2: 4.35755
• Sterimol/B3: 6.6332
• Sterimol/B4: 9.1311
• Sterimol/L: 15.7205

Surface and Volume Properties

• Accessible surface: 684.57
• Positive charged surface: 488.219
• Negative charged surface: 196.351
• Volume: 386
• Hydrophobic surface: 488.496
• Hydrophilic surface: 196.074

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1