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COMGENEX-ZINC06774005

 MMsINC code: MMs01205995
Type: Neutral
Formula: C21H29NO5
SMILES:   O(CC=C)C1CC(OCc2cc(ccc2)C)(CC(O)C1O)C(=O)NC1CC1
InChI:   InChI=1/C21H29NO5/c1-3-9-26-18-12-21(11-17(23)19(18)24,20(25)22-16-7-8-16)27-13-15-6-4-5-14(2)10-15/h3-6,10,16-19,23-24H,1,7-9,11-13H2,2H3,(H,22,25)/t17-,18+,19-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.465 g/mol  logS: -3.48612  SlogP: 1.88222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152517  Sterimol/B1: 3.48174  Sterimol/B2: 4.95687  Sterimol/B3: 5.49217
  Sterimol/B4: 6.33251  Sterimol/L: 16.72 
 
 Surface and Volume Properties
  Accessible surface: 670.519  Positive charged surface: 427.412  Negative charged surface: 243.108  Volume: 373.375
  Hydrophobic surface: 459.202  Hydrophilic surface: 211.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.