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NCID-ZINC04934361

 MMsINC code: MMs02417128
Type: Neutral
Formula: C23H30O3
SMILES:   OC1C2C(C3CC4C(=CC(=O)CC4)C3(C1)C)CCC1=CC(=O)CCC12C
InChI:   InChI=1/C23H30O3/c1-22-8-7-16(25)10-14(22)4-6-17-19-9-13-3-5-15(24)11-18(13)23(19,2)12-20(26)21(17)22/h10-11,13,17,19-21,26H,3-9,12H2,1-2H3/t13-,17+,19-,20-,21-,22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.49 g/mol  logS: -4.57645  SlogP: 4.0045  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0944613  Sterimol/B1: 2.16646  Sterimol/B2: 4.47441  Sterimol/B3: 4.89816
  Sterimol/B4: 5.19022  Sterimol/L: 16.2005 
 
 Surface and Volume Properties
  Accessible surface: 548.596  Positive charged surface: 375.566  Negative charged surface: 173.031  Volume: 350.25
  Hydrophobic surface: 400.654  Hydrophilic surface: 147.942
 
 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.