ACROSORGANICS-ZINC04261976

MMsINC code: MMs00017075

• Type: Neutral
• Formula: C₃₁H₃₂N₂O₇
• SMILES: O1C(COC(c2ccc(OC)cc2)(c2ccc(OC)cc2)c2ccccc2)C(O)CC1N1C=C(C)C(=O)NC1=O
• InChI: InChI=1/C31H32N2O7/c1-20-18-33(30(36)32-29(20)35)28-17-26(34)27(40-28)19-39-31(21-7-5-4-6-8-21,22-9-13-24(37-2)14-10-22)23-11-15-25(38-3)16-12-23/h4-16,18,26-28,34H,17,19H2,1-3H3,(H,32,35,36)/t26-,27+,28+/m0/s1

Potential Energy
Epot(MMFF94)=157.664 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 544.604 g/mol
• logS: -6.04255
• SlogP: 4.2553
• Reactive groups: 0

Topological Properties

• Globularity: 0.296179
• Sterimol/B1: 3.9468
• Sterimol/B2: 5.29423
• Sterimol/B3: 8.18777
• Sterimol/B4: 8.21245
• Sterimol/L: 18.3154

Surface and Volume Properties

• Accessible surface: 847.586
• Positive charged surface: 575.381
• Negative charged surface: 272.205
• Volume: 506.75
• Hydrophobic surface: 676.058
• Hydrophilic surface: 171.528

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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