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FDA-ZINC03831061

 MMsINC code: MMs01726965
Type: Neutral
Formula: C20H28O2
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(=CC(=O)C=C1)CC3)C)C
InChI:   InChI=1/C20H28O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h6,9,12,15-17,22H,4-5,7-8,10-11H2,1-3H3/t15-,16-,17-,18+,19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.442 g/mol  logS: -5.21341  SlogP: 4.0453  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.207683  Sterimol/B1: 2.12194  Sterimol/B2: 4.04734  Sterimol/B3: 4.36403
  Sterimol/B4: 5.93261  Sterimol/L: 13.7974 
 
 Surface and Volume Properties
  Accessible surface: 496.688  Positive charged surface: 337.083  Negative charged surface: 159.604  Volume: 308.75
  Hydrophobic surface: 364.606  Hydrophilic surface: 132.082
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.