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PUBCHEM-ZINC02011828

 MMsINC code: MMs02849707
Type: Neutral
Formula: C19H27NO3
SMILES:   O(CC1N2CCC(C1)CC2)C(=O)C(O)(C(C)C)c1ccccc1
InChI:   InChI=1/C19H27NO3/c1-14(2)19(22,16-6-4-3-5-7-16)18(21)23-13-17-12-15-8-10-20(17)11-9-15/h3-7,14-15,17,22H,8-13H2,1-2H3/t17-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.61 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.429 g/mol  logS: -3.17203  SlogP: 2.8692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108454  Sterimol/B1: 2.45046  Sterimol/B2: 3.68299  Sterimol/B3: 3.96656
  Sterimol/B4: 7.53162  Sterimol/L: 15.1042 
 
 Surface and Volume Properties
  Accessible surface: 562.697  Positive charged surface: 406.22  Negative charged surface: 156.476  Volume: 322.5
  Hydrophobic surface: 484.528  Hydrophilic surface: 78.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02849708
PUBCHEM-ZINC02011828