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ENAMINE-ZINC03345512

 MMsINC code: MMs01386036
Type: Neutral
Formula: C21H31NO4
SMILES:   O(C(=O)COC(=O)c1cc(N(C)C)ccc1)C1CC(CCC1C(C)C)C
InChI:   InChI=1/C21H31NO4/c1-14(2)18-10-9-15(3)11-19(18)26-20(23)13-25-21(24)16-7-6-8-17(12-16)22(4)5/h6-8,12,14-15,18-19H,9-11,13H2,1-5H3/t15-,18+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.3646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.482 g/mol  logS: -5.32076  SlogP: 3.9134  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0675357  Sterimol/B1: 2.00219  Sterimol/B2: 4.04107  Sterimol/B3: 4.74357
  Sterimol/B4: 9.02187  Sterimol/L: 18.6474 
 
 Surface and Volume Properties
  Accessible surface: 676.264  Positive charged surface: 497.551  Negative charged surface: 178.712  Volume: 372.5
  Hydrophobic surface: 555.023  Hydrophilic surface: 121.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.