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IBS-ZINC02156912

 MMsINC code: MMs01796932
Type: Neutral
Formula: C22H29NO6
SMILES:   O1c2c(ccc(OC(C(=O)NC(CCCC)C(O)=O)C)c2)C(=CC1=O)CCCC
InChI:   InChI=1/C22H29NO6/c1-4-6-8-15-12-20(24)29-19-13-16(10-11-17(15)19)28-14(3)21(25)23-18(22(26)27)9-7-5-2/h10-14,18H,4-9H2,1-3H3,(H,23,25)(H,26,27)/t14-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.475 g/mol  logS: -6.75248  SlogP: 3.7061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425696  Sterimol/B1: 3.6665  Sterimol/B2: 3.70205  Sterimol/B3: 4.84683
  Sterimol/B4: 7.38423  Sterimol/L: 21.0042 
 
 Surface and Volume Properties
  Accessible surface: 722.475  Positive charged surface: 461.95  Negative charged surface: 260.525  Volume: 396.375
  Hydrophobic surface: 466.198  Hydrophilic surface: 256.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01796933
IBS-ZINC02156912