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LOPAC-ZINC02575703

 MMsINC code: MMs02125795
Type: Neutral
Formula: C17H27NO2
SMILES:   O(CC(O)C(NC(C)C)C)c1c2c(CCC2)c(cc1)C
InChI:   InChI=1/C17H27NO2/c1-11(2)18-13(4)16(19)10-20-17-9-8-12(3)14-6-5-7-15(14)17/h8-9,11,13,16,18-19H,5-7,10H2,1-4H3/t13-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.7576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.408 g/mol  logS: -3.50278  SlogP: 2.60986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490911  Sterimol/B1: 2.42119  Sterimol/B2: 2.90275  Sterimol/B3: 3.53703
  Sterimol/B4: 6.98227  Sterimol/L: 14.8806 
 
 Surface and Volume Properties
  Accessible surface: 563.517  Positive charged surface: 394.369  Negative charged surface: 169.148  Volume: 301.125
  Hydrophobic surface: 461.469  Hydrophilic surface: 102.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02125796
LOPAC-ZINC02575703