ACROSORGANICS-ZINC04208816

MMsINC code: MMs00016715

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=95.1124 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: 0.174502
• Sterimol/B1: 2.35889
• Sterimol/B2: 3.38835
• Sterimol/B3: 7.38287
• Sterimol/B4: 7.78604
• Sterimol/L: 17.1356

Surface and Volume Properties

• Accessible surface: 680.154
• Positive charged surface: 346.078
• Negative charged surface: 316.621
• Volume: 421.25
• Hydrophobic surface: 562.02
• Hydrophilic surface: 118.134

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