ANALYTICONDISCOVERY-ZINC04236966

MMsINC code: MMs00032802

• Type: Neutral
• Formula: C₂₃H₃₅NO₅
• SMILES: O(C)c1ccc(cc1)CNC(=O)CC1C2(C(CCC1O)C(CO)(C)C(O)CC2)C
• InChI: InChI=1/C23H35NO5/c1-22-11-10-20(27)23(2,14-25)19(22)9-8-18(26)17(22)12-21(28)24-13-15-4-6-16(29-3)7-5-15/h4-7,17-20,25-27H,8-14H2,1-3H3,(H,24,28)/t17-,18-,19+,20-,22+,23+/m1/s1

Potential Energy
Epot(MMFF94)=204.1 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 405.535 g/mol
• logS: -2.98276
• SlogP: 2.5146
• Reactive groups: 0

Topological Properties

• Globularity: 0.0700258
• Sterimol/B1: 2.83044
• Sterimol/B2: 4.55313
• Sterimol/B3: 5.38459
• Sterimol/B4: 5.53453
• Sterimol/L: 20.0259

Surface and Volume Properties

• Accessible surface: 665.75
• Positive charged surface: 504.716
• Negative charged surface: 161.033
• Volume: 397
• Hydrophobic surface: 473.535
• Hydrophilic surface: 192.215

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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