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NCID-ZINC04972481

 MMsINC code: MMs02421205
Type: Neutral
Formula: C19H31NO2
SMILES:   OC1CCC2C3C(CCC12C)C1(CC(N)C(=O)CC1CC3)C
InChI:   InChI=1/C19H31NO2/c1-18-8-7-14-12(13(18)5-6-17(18)22)4-3-11-9-16(21)15(20)10-19(11,14)2/h11-15,17,22H,3-10,20H2,1-2H3/t11-,12+,13-,14+,15-,17-,18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.462 g/mol  logS: -4.0426  SlogP: 2.8963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143038  Sterimol/B1: 2.27899  Sterimol/B2: 3.74802  Sterimol/B3: 5.11294
  Sterimol/B4: 5.25981  Sterimol/L: 13.9201 
 
 Surface and Volume Properties
  Accessible surface: 498.377  Positive charged surface: 369.434  Negative charged surface: 128.943  Volume: 310.25
  Hydrophobic surface: 341.526  Hydrophilic surface: 156.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.