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NCID-ZINC04805149

 MMsINC code: MMs02408997
Type: Neutral
Formula: C23H34O3
SMILES:   O1C(CCC1=O)C1CCC2C3C(CCC12C)C1(C(CC(O)CC1)=CC3)C
InChI:   InChI=1/C23H34O3/c1-22-11-9-15(24)13-14(22)3-4-16-17-5-6-19(20-7-8-21(25)26-20)23(17,2)12-10-18(16)22/h3,15-20,24H,4-13H2,1-2H3/t15-,16+,17-,18+,19+,20-,22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.522 g/mol  logS: -5.7901  SlogP: 4.6319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120804  Sterimol/B1: 2.20586  Sterimol/B2: 3.70869  Sterimol/B3: 5.14497
  Sterimol/B4: 6.07826  Sterimol/L: 16.2714 
 
 Surface and Volume Properties
  Accessible surface: 563.254  Positive charged surface: 410.617  Negative charged surface: 152.637  Volume: 360.75
  Hydrophobic surface: 421.433  Hydrophilic surface: 141.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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: no related molecules available.