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LOPAC-ZINC03833876

 MMsINC code: MMs02125873
Type: Neutral
Formula: C23H34O5
SMILES:   O1C(CC(O)CC1=O)CCC1C2C(C=CC1C)=CCCC2OC(=O)C(CC)C
InChI:   InChI=1/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,10-13H2,1-3H3/t14-,15-,17+,18+,19-,20-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.52 g/mol  logS: -3.71253  SlogP: 3.9495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112024  Sterimol/B1: 2.38002  Sterimol/B2: 3.65897  Sterimol/B3: 3.93967
  Sterimol/B4: 9.58745  Sterimol/L: 14.6183 
 
 Surface and Volume Properties
  Accessible surface: 630.91  Positive charged surface: 437.772  Negative charged surface: 193.138  Volume: 389.375
  Hydrophobic surface: 449.658  Hydrophilic surface: 181.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.