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NCID-ZINC05086006

 MMsINC code: MMs02439159
Type: Neutral
Formula: C24H28O2
SMILES:   OC1(C2C3C(CCCC3CCC2)C1(O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C24H28O2/c25-23(18-11-3-1-4-12-18)20-15-7-9-17-10-8-16-21(22(17)20)24(23,26)19-13-5-2-6-14-19/h1-6,11-14,17,20-22,25-26H,7-10,15-16H2/t17-,20-,21-,22+,23+,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=190.217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.486 g/mol  logS: -6.25097  SlogP: 5.2312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250753  Sterimol/B1: 2.30798  Sterimol/B2: 3.41178  Sterimol/B3: 4.1831
  Sterimol/B4: 9.92676  Sterimol/L: 12.8507 
 
 Surface and Volume Properties
  Accessible surface: 550.019  Positive charged surface: 378.405  Negative charged surface: 171.614  Volume: 351
  Hydrophobic surface: 515.893  Hydrophilic surface: 34.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.