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CHEMSTAR-ZINC04174584

 MMsINC code: MMs01109906
Type: Neutral
Formula: C27H31NO5
SMILES:   O(C(=O)c1cc2c(cc1)C(=O)N(C2=O)c1ccc(OCC)cc1)C1CC(CCC1C(C)C)C
InChI:   InChI=1/C27H31NO5/c1-5-32-20-10-8-19(9-11-20)28-25(29)22-13-7-18(15-23(22)26(28)30)27(31)33-24-14-17(4)6-12-21(24)16(2)3/h7-11,13,15-17,21,24H,5-6,12,14H2,1-4H3/t17-,21-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.547 g/mol  logS: -7.73648  SlogP: 5.5035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498747  Sterimol/B1: 3.81032  Sterimol/B2: 4.55374  Sterimol/B3: 4.88776
  Sterimol/B4: 5.35806  Sterimol/L: 22.1969 
 
 Surface and Volume Properties
  Accessible surface: 740.602  Positive charged surface: 477.42  Negative charged surface: 263.182  Volume: 438.25
  Hydrophobic surface: 570.523  Hydrophilic surface: 170.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.