ENAMINE-ZINC00945248

MMsINC code: MMs01236335

• Type: Neutral
• Formula: C₂₄H₂₂N₂O₆
• SMILES: O1c2c(ccc(OC(C(=O)NC(Cc3c4c([nH]c3)cccc4)C(O)=O)C)c2)C(=CC1=O)C
• InChI: InChI=1/C24H22N2O6/c1-13-9-22(27)32-21-11-16(7-8-17(13)21)31-14(2)23(28)26-20(24(29)30)10-15-12-25-19-6-4-3-5-18(15)19/h3-9,11-12,14,20,25H,10H2,1-2H3,(H,26,28)(H,29,30)/t14-,20+/m0/s1

Potential Energy
Epot(MMFF94)=113.437 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 434.448 g/mol
• logS: -5.76667
• SlogP: 3.06957
• Reactive groups: 0

Topological Properties

• Globularity: 0.0851617
• Sterimol/B1: 3.17467
• Sterimol/B2: 4.84953
• Sterimol/B3: 6.35629
• Sterimol/B4: 6.97452
• Sterimol/L: 19.2324

Surface and Volume Properties

• Accessible surface: 702.233
• Positive charged surface: 390.129
• Negative charged surface: 308.678
• Volume: 397.625
• Hydrophobic surface: 460.123
• Hydrophilic surface: 242.11

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: 1