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NCID-ZINC04775296

 MMsINC code: MMs02404040
Type: Neutral
Formula: C30H34O2
SMILES:   O(C1CCCC=C1)c1ccc(cc1)/C(/C(=C/C)/c1ccc(OC2CCCC=C2)cc1)=C/C
InChI:   InChI=1/C30H34O2/c1-3-29(23-15-19-27(20-16-23)31-25-11-7-5-8-12-25)30(4-2)24-17-21-28(22-18-24)32-26-13-9-6-10-14-26/h3-4,7,9,11,13,15-22,25-26H,5-6,8,10,12,14H2,1-2H3/b29-3-,30-4-/t25-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.6 g/mol  logS: -8.66048  SlogP: 8.1684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044025  Sterimol/B1: 2.22719  Sterimol/B2: 2.43371  Sterimol/B3: 5.70016
  Sterimol/B4: 7.61127  Sterimol/L: 22.7542 
 
 Surface and Volume Properties
  Accessible surface: 768.332  Positive charged surface: 509.009  Negative charged surface: 259.323  Volume: 457.25
  Hydrophobic surface: 686.14  Hydrophilic surface: 82.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.