ANALYTICONDISCOVERY-ZINC03838695

MMsINC code: MMs00026112

• Type: Neutral
• Formula: C₂₅H₃₅N₃O₆
• SMILES: OC1C(NC(=O)C(NC)CC(C)C)C=C(CC1O)C(=O)N1Cc2c(CC1C(OC)=O)cccc2
• InChI: InChI=1/C25H35N3O6/c1-14(2)9-19(26-3)23(31)27-18-10-17(12-21(29)22(18)30)24(32)28-13-16-8-6-5-7-15(16)11-20(28)25(33)34-4/h5-8,10,14,18-22,26,29-30H,9,11-13H2,1-4H3,(H,27,31)/t18-,19+,20+,21-,22-/m1/s1

Potential Energy
Epot(MMFF94)=147.789 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 473.57 g/mol
• logS: -3.65708
• SlogP: 0.55007
• Reactive groups: 0

Topological Properties

• Globularity: 0.148133
• Sterimol/B1: 2.49071
• Sterimol/B2: 4.16819
• Sterimol/B3: 7.7526
• Sterimol/B4: 7.98683
• Sterimol/L: 17.9699

Surface and Volume Properties

• Accessible surface: 792.163
• Positive charged surface: 577.744
• Negative charged surface: 214.42
• Volume: 456.5
• Hydrophobic surface: 580.605
• Hydrophilic surface: 211.558

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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