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ANALYTICONDISCOVERY-ZINC04222584

 MMsINC code: MMs00031047
Type: Neutral
Formula: C21H29NO3
SMILES:   O(CC=C)c1cc(c2c(C(O)C(CC2)C(C(=O)NC2CC2)C)c1C)C
InChI:   InChI=1/C21H29NO3/c1-5-10-25-18-11-12(2)16-8-9-17(20(23)19(16)14(18)4)13(3)21(24)22-15-6-7-15/h5,11,13,15,17,20,23H,1,6-10H2,2-4H3,(H,22,24)/t13-,17+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.467 g/mol  logS: -3.92096  SlogP: 3.47421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303275  Sterimol/B1: 1.969  Sterimol/B2: 3.10677  Sterimol/B3: 3.35882
  Sterimol/B4: 7.71004  Sterimol/L: 20.0339 
 
 Surface and Volume Properties
  Accessible surface: 638.654  Positive charged surface: 428.123  Negative charged surface: 210.531  Volume: 354.625
  Hydrophobic surface: 468.09  Hydrophilic surface: 170.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.