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ASINEX-ZINC03875994

 MMsINC code: MMs00290921
Type: Neutral
Formula: C21H30O4
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C)C(=O)CO
InChI:   InChI=1/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17-,19-,20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.467 g/mol  logS: -4.59288  SlogP: 2.8108  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.136201  Sterimol/B1: 2.62152  Sterimol/B2: 3.61245  Sterimol/B3: 4.80043
  Sterimol/B4: 5.26719  Sterimol/L: 15.7932 
 
 Surface and Volume Properties
  Accessible surface: 538.745  Positive charged surface: 375.657  Negative charged surface: 163.088  Volume: 336.875
  Hydrophobic surface: 373.479  Hydrophilic surface: 165.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.