OTAVA-ZINC06166172

MMsINC code: MMs02608247

• Type: Neutral
• Formula: C₃₂H₃₁N₃O₁₀
• SMILES: O(CC)c1ccc(NC(=O)COC(=O)c2cc3c(cc2)C(=O)N(C(C(OCC(=O)Nc2ccc(OCC)cc2)=O)C)C3=O)cc1
• InChI: InChI=1/C32H31N3O10/c1-4-42-23-11-7-21(8-12-23)33-27(36)17-44-31(40)19(3)35-29(38)25-15-6-20(16-26(25)30(35)39)32(41)45-18-28(37)34-22-9-13-24(14-10-22)43-5-2/h6-16,19H,4-5,17-18H2,1-3H3,(H,33,36)(H,34,37)/t19-/m0/s1

Potential Energy
Epot(MMFF94)=157.826 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 617.611 g/mol
• logS: -7.79988
• SlogP: 3.4459
• Reactive groups: 0

Topological Properties

• Globularity: 0.0152036
• Sterimol/B1: 2.40603
• Sterimol/B2: 3.38286
• Sterimol/B3: 4.76254
• Sterimol/B4: 8.33243
• Sterimol/L: 35.5626

Surface and Volume Properties

• Accessible surface: 1029.45
• Positive charged surface: 638.342
• Negative charged surface: 391.105
• Volume: 559.125
• Hydrophobic surface: 722.794
• Hydrophilic surface: 306.656

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0