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NCID-ZINC05812841

 MMsINC code: MMs02501814
Type: Neutral
Formula: C20H27NO4
SMILES:   O(C(=O)C(N1CCCC1C(OC)=O)CC\C=C/c1ccccc1)CC
InChI:   InChI=1/C20H27NO4/c1-3-25-20(23)18(21-15-9-14-17(21)19(22)24-2)13-8-7-12-16-10-5-4-6-11-16/h4-7,10-12,17-18H,3,8-9,13-15H2,1-2H3/b12-7-/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.439 g/mol  logS: -4.16867  SlogP: 3.0491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.312306  Sterimol/B1: 2.0864  Sterimol/B2: 2.38165  Sterimol/B3: 6.89565
  Sterimol/B4: 10.8857  Sterimol/L: 13.4705 
 
 Surface and Volume Properties
  Accessible surface: 637.654  Positive charged surface: 471.184  Negative charged surface: 166.47  Volume: 350.375
  Hydrophobic surface: 568.651  Hydrophilic surface: 69.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02501815
NCID-ZINC05812841