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ANALYTICONDISCOVERY-ZINC04236978

 MMsINC code: MMs00032812
Type: Neutral
Formula: C23H35NO5
SMILES:   O(C)c1ccccc1CNC(=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)9-8-17(26)16(22)12-21(28)24-13-15-6-4-5-7-18(15)29-3/h4-7,16-17,19-20,25-27H,8-14H2,1-3H3,(H,24,28)/t16-,17-,19+,20-,22+,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=204.3 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: 0.0766949  Sterimol/B1: 2.66174  Sterimol/B2: 4.7434  Sterimol/B3: 5.20514
  Sterimol/B4: 5.3067  Sterimol/L: 18.1138 
 
 Surface and Volume Properties
  Accessible surface: 661.719  Positive charged surface: 501.683  Negative charged surface: 160.036  Volume: 395.625
  Hydrophobic surface: 480.351  Hydrophilic surface: 181.368
 
 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
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Ions/Tautomers related molecules: no related molecules available.