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ENAMINE-ZINC06647073

 MMsINC code: MMs01689353
Type: Tautomer
Formula: C18H29NO3
SMILES:   O(CC(O)CNC(CC)CC)c1ccc(cc1)CCC(=O)C
InChI:   InChI=1/C18H29NO3/c1-4-16(5-2)19-12-17(21)13-22-18-10-8-15(9-11-18)7-6-14(3)20/h8-11,16-17,19,21H,4-7,12-13H2,1-3H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.434 g/mol  logS: -2.31328  SlogP: 2.72607  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0272974  Sterimol/B1: 2.52205  Sterimol/B2: 2.54285  Sterimol/B3: 4.06336
  Sterimol/B4: 6.68776  Sterimol/L: 20.2626 
 
 Surface and Volume Properties
  Accessible surface: 640.192  Positive charged surface: 437.692  Negative charged surface: 202.5  Volume: 331.375
  Hydrophobic surface: 507.375  Hydrophilic surface: 132.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01689352
ENAMINE-ZINC06647073