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LOPAC-ZINC03872880

 MMsINC code: MMs02125977
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9182 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: 0.0658238  Sterimol/B1: 2.78968  Sterimol/B2: 3.22043  Sterimol/B3: 4.6966
  Sterimol/B4: 6.66654  Sterimol/L: 15.8682 
 
 Surface and Volume Properties
  Accessible surface: 570.065  Positive charged surface: 398.023  Negative charged surface: 172.042  Volume: 300.625
  Hydrophobic surface: 458.661  Hydrophilic surface: 111.404
 
 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


MMs02125978
LOPAC-ZINC03872880