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PUBCHEM-ZINC05512588

 MMsINC code: MMs03292775
Type: Neutral
Formula: C21H41NO3
SMILES:   O(C(=O)C(C(O)CCCCCC)C1CCCCC1)CCN(CC)CC
InChI:   InChI=1/C21H41NO3/c1-4-7-8-12-15-19(23)20(18-13-10-9-11-14-18)21(24)25-17-16-22(5-2)6-3/h18-20,23H,4-17H2,1-3H3/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.563 g/mol  logS: -5.49609  SlogP: 4.3992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706741  Sterimol/B1: 3.70393  Sterimol/B2: 3.88313  Sterimol/B3: 5.14369
  Sterimol/B4: 7.78763  Sterimol/L: 17.9291 
 
 Surface and Volume Properties
  Accessible surface: 679.568  Positive charged surface: 541.946  Negative charged surface: 137.623  Volume: 395.25
  Hydrophobic surface: 568.992  Hydrophilic surface: 110.576
 
 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


MMs03292776
PUBCHEM-ZINC05512588