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NCID-ZINC04963196

 MMsINC code: MMs02419852
Type: Neutral
Formula: C21H33NO3
SMILES:   OC12CC(O)CCC1(C1C(C3CCC(=O)C3(CC1)C)CC2N1CC1)C
InChI:   InChI=1/C21H33NO3/c1-19-7-6-16-14(15(19)3-4-18(19)24)11-17(22-9-10-22)21(25)12-13(23)5-8-20(16,21)2/h13-17,23,25H,3-12H2,1-2H3/t13-,14+,15-,16-,17-,19+,20+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.499 g/mol  logS: -2.232  SlogP: 2.3681  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.22446  Sterimol/B1: 2.87184  Sterimol/B2: 4.58496  Sterimol/B3: 5.2107
  Sterimol/B4: 6.50182  Sterimol/L: 13.2669 
 
 Surface and Volume Properties
  Accessible surface: 524.001  Positive charged surface: 366.205  Negative charged surface: 157.796  Volume: 346.875
  Hydrophobic surface: 384.826  Hydrophilic surface: 139.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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


MMs02419853
NCID-ZINC04963196