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AURORAFEINCHEMIE-ZINC02132952

 MMsINC code: MMs00451241
Type: Neutral
Formula: C25H37NO3
SMILES:   O1C(C2CC(CC=C2C)C1(C)C)c1ccc(OCC(O)CN2CCCCC2)cc1
InChI:   InChI=1/C25H37NO3/c1-18-7-10-20-15-23(18)24(29-25(20,2)3)19-8-11-22(12-9-19)28-17-21(27)16-26-13-5-4-6-14-26/h7-9,11-12,20-21,23-24,27H,4-6,10,13-17H2,1-3H3/t20-,21+,23-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.575 g/mol  logS: -3.70578  SlogP: 4.8301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632303  Sterimol/B1: 2.11996  Sterimol/B2: 4.26348  Sterimol/B3: 4.84437
  Sterimol/B4: 6.81235  Sterimol/L: 20.3605 
 
 Surface and Volume Properties
  Accessible surface: 707.256  Positive charged surface: 533.773  Negative charged surface: 173.484  Volume: 415.875
  Hydrophobic surface: 614.757  Hydrophilic surface: 92.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules


MMs00451242
AURORAFEINCHEMIE-ZINC02132952