PEPTECH-ZINC04208817

MMsINC code: MMs02616936

• Type: Ionized
• Formula: C₂₈H₂₂NO₄-
• SMILES: O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(Cc1c2c(ccc1)cccc2)C(=O)[O-]
• InChI: InChI=1/C28H23NO4/c30-27(31)26(16-19-10-7-9-18-8-1-2-11-20(18)19)29-28(32)33-17-25-23-14-5-3-12-21(23)22-13-4-6-15-24(22)25/h1-15,25-26H,16-17H2,(H,29,32)(H,30,31)/p-1/t26-/m1/s1

Potential Energy
Epot(MMFF94)=95.113 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 436.487 g/mol
• logS: -8.05618
• SlogP: 4.03947
• Reactive groups: 0

Topological Properties

• Globularity: 0.175597
• Sterimol/B1: 2.38645
• Sterimol/B2: 3.38491
• Sterimol/B3: 7.39943
• Sterimol/B4: 7.79448
• Sterimol/L: 17.13

Surface and Volume Properties

• Accessible surface: 678.53
• Positive charged surface: 346.99
• Negative charged surface: 315.255
• Volume: 422.375
• Hydrophobic surface: 560.883
• Hydrophilic surface: 117.647

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• 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