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PUBCHEM-ZINC01780404

 MMsINC code: MMs02820631
Type: Neutral
Formula: C19H29NO3
SMILES:   O(C)c1cc(OC)ccc1\C=C\C(=O)NCC(CCCC)CC
InChI:   InChI=1/C19H29NO3/c1-5-7-8-15(6-2)14-20-19(21)12-10-16-9-11-17(22-3)13-18(16)23-4/h9-13,15H,5-8,14H2,1-4H3,(H,20,21)/b12-10+/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.445 g/mol  logS: -4.92922  SlogP: 4.0496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395781  Sterimol/B1: 2.47662  Sterimol/B2: 3.62906  Sterimol/B3: 5.31395
  Sterimol/B4: 7.79883  Sterimol/L: 19.5869 
 
 Surface and Volume Properties
  Accessible surface: 662.07  Positive charged surface: 496.624  Negative charged surface: 165.447  Volume: 343.125
  Hydrophobic surface: 558.898  Hydrophilic surface: 103.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.