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AURORAFEINCHEMIE-ZINC04264800

 MMsINC code: MMs00469116
Type: Neutral
Formula: C27H32O2
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C)C#Cc1ccccc1
InChI:   InChI=1/C27H32O2/c1-25-14-11-21(28)18-20(25)8-9-22-23(25)12-15-26(2)24(22)13-17-27(26,29)16-10-19-6-4-3-5-7-19/h3-7,18,22-24,29H,8-9,11-15,17H2,1-2H3/t22-,23-,24+,25-,26+,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.551 g/mol  logS: -7.16021  SlogP: 5.30111  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0867711  Sterimol/B1: 2.59907  Sterimol/B2: 3.79532  Sterimol/B3: 5.301
  Sterimol/B4: 5.63028  Sterimol/L: 19.5418 
 
 Surface and Volume Properties
  Accessible surface: 632.323  Positive charged surface: 396.139  Negative charged surface: 236.183  Volume: 403.75
  Hydrophobic surface: 524.901  Hydrophilic surface: 107.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.