OTAVA-ZINC06142020

MMsINC code: MMs02605006

• Type: Neutral
• Formula: C₂₉H₂₄N₂O₆
• SMILES: O1c2c(ccc(OC(C(=O)NC(Cc3c4c([nH]c3)cccc4)C(O)=O)C)c2)C(=CC1=O)c1ccccc1
• InChI: InChI=1/C29H24N2O6/c1-17(28(33)31-25(29(34)35)13-19-16-30-24-10-6-5-9-21(19)24)36-20-11-12-22-23(18-7-3-2-4-8-18)15-27(32)37-26(22)14-20/h2-12,14-17,25,30H,13H2,1H3,(H,31,33)(H,34,35)/t17-,25-/m0/s1

Potential Energy
Epot(MMFF94)=140.915 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 496.519 g/mol
• logS: -7.21376
• SlogP: 3.91526
• Reactive groups: 0

Topological Properties

• Globularity: 0.0979711
• Sterimol/B1: 2.09389
• Sterimol/B2: 2.9992
• Sterimol/B3: 6.79855
• Sterimol/B4: 8.15364
• Sterimol/L: 17.8956

Surface and Volume Properties

• Accessible surface: 772.972
• Positive charged surface: 430.451
• Negative charged surface: 339.897
• Volume: 457.5
• Hydrophobic surface: 527.032
• Hydrophilic surface: 245.94

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• 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: 0