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NCID-ZINC04428843

 MMsINC code: MMs02387079
Type: Neutral
Formula: C20H24O4
SMILES:   O(CC(O)=O)c1cc2CCC3C4CCC(=O)C4(CCC3c2cc1)C
InChI:   InChI=1/C20H24O4/c1-20-9-8-15-14-5-3-13(24-11-19(22)23)10-12(14)2-4-16(15)17(20)6-7-18(20)21/h3,5,10,15-17H,2,4,6-9,11H2,1H3,(H,22,23)/t15-,16-,17+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.408 g/mol  logS: -4.52075  SlogP: 3.57517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534676  Sterimol/B1: 1.97533  Sterimol/B2: 3.56263  Sterimol/B3: 4.9495
  Sterimol/B4: 5.68079  Sterimol/L: 17.7101 
 
 Surface and Volume Properties
  Accessible surface: 546.792  Positive charged surface: 358.772  Negative charged surface: 188.019  Volume: 315
  Hydrophobic surface: 382.546  Hydrophilic surface: 164.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02387080
NCID-ZINC04428843