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IBS-ZINC02139653

 MMsINC code: MMs01794593
Type: Neutral
Formula: C21H37NO2
SMILES:   OC1CC2CCC3C4CCC(NCCO)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C21H37NO2/c1-20-9-7-15(24)13-14(20)3-4-16-17-5-6-19(22-11-12-23)21(17,2)10-8-18(16)20/h14-19,22-24H,3-13H2,1-2H3/t14-,15+,16-,17-,18+,19-,20-,21+/m1/s1

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Potential Energy
Epot(MMFF94)=134.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.532 g/mol  logS: -4.41936  SlogP: 3.3405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146529  Sterimol/B1: 2.5011  Sterimol/B2: 3.26157  Sterimol/B3: 5.59786
  Sterimol/B4: 5.70252  Sterimol/L: 15.8989 
 
 Surface and Volume Properties
  Accessible surface: 567.4  Positive charged surface: 459.802  Negative charged surface: 107.599  Volume: 352.25
  Hydrophobic surface: 443.166  Hydrophilic surface: 124.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs01794594
IBS-ZINC02139653