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COMGENEX-ZINC06774015

 MMsINC code: MMs01206016
Type: Neutral
Formula: C25H37NO5
SMILES:   O1C2C(OC1(C)C)CC(OCc1ccccc1)(CC2OCC1CC1)C(=O)NCC(C)C
InChI:   InChI=1/C25H37NO5/c1-17(2)14-26-23(27)25(29-16-18-8-6-5-7-9-18)12-20(28-15-19-10-11-19)22-21(13-25)30-24(3,4)31-22/h5-9,17,19-22H,10-16H2,1-4H3,(H,26,27)/t20-,21+,22-,25+/m0/s1

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Potential Energy
Epot(MMFF94)=146.104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.573 g/mol  logS: -4.87263  SlogP: 4.0897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.425407  Sterimol/B1: 3.60795  Sterimol/B2: 4.38503  Sterimol/B3: 6.9425
  Sterimol/B4: 8.59788  Sterimol/L: 13.6167 
 
 Surface and Volume Properties
  Accessible surface: 767.053  Positive charged surface: 522.88  Negative charged surface: 244.174  Volume: 439.625
  Hydrophobic surface: 597.554  Hydrophilic surface: 169.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.