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ENAMINE-ZINC07001488

 MMsINC code: MMs01718120
Type: Neutral
Formula: C19H31NO2
SMILES:   O(CC(O)CNC1CCCCC1C)c1c(C)c(ccc1C)C
InChI:   InChI=1/C19H31NO2/c1-13-9-10-15(3)19(16(13)4)22-12-17(21)11-20-18-8-6-5-7-14(18)2/h9-10,14,17-18,20-21H,5-8,11-12H2,1-4H3/t14-,17+,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.462 g/mol  logS: -3.46743  SlogP: 3.51986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436586  Sterimol/B1: 2.40753  Sterimol/B2: 3.24439  Sterimol/B3: 4.00952
  Sterimol/B4: 7.17279  Sterimol/L: 17.3109 
 
 Surface and Volume Properties
  Accessible surface: 608.309  Positive charged surface: 433.078  Negative charged surface: 175.231  Volume: 333.875
  Hydrophobic surface: 541.509  Hydrophilic surface: 66.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01718121
ENAMINE-ZINC07001488