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ACROSORGANICS-ZINC01784481

 MMsINC code: MMs00011956
Type: Neutral
Formula: C27H28N2O5
SMILES:   O1c2cc(N(CC)CC)ccc2C=C(C(=O)C2=Cc3c(OC2=O)cc(N(CC)CC)cc3)C1=
O
InChI:   InChI=1/C27H28N2O5/c1-5-28(6-2)19-11-9-17-13-21(26(31)33-23(17)15-19)25(30)22-14-18-10-12-20(29(7-3)8-4)16-24(18)34-27(22)32/h9-16H,5-8H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.1 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.53 g/mol  logS: -7.46565  SlogP: 4.2531  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0485761  Sterimol/B1: 2.07733  Sterimol/B2: 5.006  Sterimol/B3: 5.69151
  Sterimol/B4: 7.32318  Sterimol/L: 21.4882 
 
 Surface and Volume Properties
  Accessible surface: 762.874  Positive charged surface: 477.604  Negative charged surface: 285.269  Volume: 443.5
  Hydrophobic surface: 519.333  Hydrophilic surface: 243.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.