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KEYORGANICS-ZINC01394557

 MMsINC code: MMs02102180
Type: Neutral
Formula: C20H27NO4
SMILES:   O(CC)c1ccc(cc1)C1N(C2CCCCC2)C(=O)CCC1C(O)=O
InChI:   InChI=1/C20H27NO4/c1-2-25-16-10-8-14(9-11-16)19-17(20(23)24)12-13-18(22)21(19)15-6-4-3-5-7-15/h8-11,15,17,19H,2-7,12-13H2,1H3,(H,23,24)/t17-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.439 g/mol  logS: -3.2586  SlogP: 3.8778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133507  Sterimol/B1: 3.65908  Sterimol/B2: 3.92116  Sterimol/B3: 5.67514
  Sterimol/B4: 7.77191  Sterimol/L: 14.8975 
 
 Surface and Volume Properties
  Accessible surface: 588.312  Positive charged surface: 428  Negative charged surface: 160.312  Volume: 339
  Hydrophobic surface: 463.003  Hydrophilic surface: 125.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02102181
KEYORGANICS-ZINC01394557