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NCID-ZINC05086742

 MMsINC code: MMs02439612
Type: Neutral
Formula: C21H34O4
SMILES:   OC1C(=CCC2C1(O)CCC1C(CCCC12C)(C(OC)=O)C)C(C)C
InChI:   InChI=1/C21H34O4/c1-13(2)14-7-8-16-19(3)10-6-11-20(4,18(23)25-5)15(19)9-12-21(16,24)17(14)22/h7,13,15-17,22,24H,6,8-12H2,1-5H3/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)=142.651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.499 g/mol  logS: -3.81349  SlogP: 3.4602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148056  Sterimol/B1: 3.40981  Sterimol/B2: 3.4851  Sterimol/B3: 4.68013
  Sterimol/B4: 6.18379  Sterimol/L: 16.2822 
 
 Surface and Volume Properties
  Accessible surface: 563.577  Positive charged surface: 430.525  Negative charged surface: 133.052  Volume: 355.5
  Hydrophobic surface: 420.524  Hydrophilic surface: 143.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.