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NCID-ZINC05812835

 MMsINC code: MMs02501810
Type: Neutral
Formula: C24H35NO4
SMILES:   OC1C2(C(CC1=C)CC(CC2O)C)CCCNC(=O)CCOCc1ccccc1
InChI:   InChI=1/C24H35NO4/c1-17-13-20-15-18(2)23(28)24(20,21(26)14-17)10-6-11-25-22(27)9-12-29-16-19-7-4-3-5-8-19/h3-5,7-8,17,20-21,23,26,28H,2,6,9-16H2,1H3,(H,25,27)/t17-,20+,21+,23+,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.4143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.547 g/mol  logS: -3.70065  SlogP: 3.4703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402038  Sterimol/B1: 1.99288  Sterimol/B2: 4.02942  Sterimol/B3: 4.06093
  Sterimol/B4: 9.13602  Sterimol/L: 21.4645 
 
 Surface and Volume Properties
  Accessible surface: 746.409  Positive charged surface: 532.755  Negative charged surface: 213.654  Volume: 413.125
  Hydrophobic surface: 570.186  Hydrophilic surface: 176.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.