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IBS-ZINC02354350

 MMsINC code: MMs01841409
Type: Neutral
Formula: C27H27NO3
SMILES:   O(C(C)C)c1ccc(cc1)C(Cc1ccccc1)CCN1C(=O)c2c(cccc2)C1=O
InChI:   InChI=1/C27H27NO3/c1-19(2)31-23-14-12-21(13-15-23)22(18-20-8-4-3-5-9-20)16-17-28-26(29)24-10-6-7-11-25(24)27(28)30/h3-15,19,22H,16-18H2,1-2H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.1115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.517 g/mol  logS: -6.68805  SlogP: 5.48637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775331  Sterimol/B1: 2.29439  Sterimol/B2: 2.41363  Sterimol/B3: 5.20346
  Sterimol/B4: 11.0788  Sterimol/L: 17.5297 
 
 Surface and Volume Properties
  Accessible surface: 716.015  Positive charged surface: 440.561  Negative charged surface: 275.455  Volume: 417.125
  Hydrophobic surface: 597.441  Hydrophilic surface: 118.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.