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NCID-ZINC04831480

 MMsINC code: MMs02410967
Type: Neutral
Formula: C21H34O3
SMILES:   OC1CC2CCC3C4CCC(C(OC)=O)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C21H34O3/c1-20-10-8-14(22)12-13(20)4-5-15-16-6-7-18(19(23)24-3)21(16,2)11-9-17(15)20/h13-18,22H,4-12H2,1-3H3/t13-,14+,15-,16+,17-,18+,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.5 g/mol  logS: -6.27341  SlogP: 4.1792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142844  Sterimol/B1: 2.14107  Sterimol/B2: 3.10775  Sterimol/B3: 5.41153
  Sterimol/B4: 6.23389  Sterimol/L: 16.1613 
 
 Surface and Volume Properties
  Accessible surface: 548.815  Positive charged surface: 437.94  Negative charged surface: 110.876  Volume: 343.25
  Hydrophobic surface: 456.724  Hydrophilic surface: 92.091
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.