ANALYTICONDISCOVERY-ZINC04259989

MMsINC code: MMs00034204

• Type: Neutral
• Formula: C₂₅H₃₃NO₇
• SMILES: O1C2C(CC1=O)C1(C(CC2)C(CO)(C)C(OC(=O)Nc2cc(ccc2)C(OCC)=O)CC1)C
• InChI: InChI=1/C25H33NO7/c1-4-31-22(29)15-6-5-7-16(12-15)26-23(30)33-20-10-11-24(2)17-13-21(28)32-18(17)8-9-19(24)25(20,3)14-27/h5-7,12,17-20,27H,4,8-11,13-14H2,1-3H3,(H,26,30)/t17-,18-,19-,20-,24+,25+/m1/s1

Potential Energy
Epot(MMFF94)=141.581 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 459.539 g/mol
• logS: -4.73619
• SlogP: 3.9208
• Reactive groups: 0

Topological Properties

• Globularity: 0.0714786
• Sterimol/B1: 2.49723
• Sterimol/B2: 4.14181
• Sterimol/B3: 4.1426
• Sterimol/B4: 8.19515
• Sterimol/L: 19.7442

Surface and Volume Properties

• Accessible surface: 719.096
• Positive charged surface: 479.726
• Negative charged surface: 239.37
• Volume: 429
• Hydrophobic surface: 474.604
• Hydrophilic surface: 244.492

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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