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ENAMINE-ZINC07015580

 MMsINC code: MMs01720690
Type: Neutral
Formula: C22H31NO5
SMILES:   O(CC(O)CNC12CC3CC(C1)CC(C2)C3)c1ccc(cc1OC)C(OC)=O
InChI:   InChI=1/C22H31NO5/c1-26-20-8-17(21(25)27-2)3-4-19(20)28-13-18(24)12-23-22-9-14-5-15(10-22)7-16(6-14)11-22/h3-4,8,14-16,18,23-24H,5-7,9-13H2,1-2H3/t14-,15+,16-,18-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.492 g/mol  logS: -4.25825  SlogP: 2.7799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036665  Sterimol/B1: 2.55395  Sterimol/B2: 3.51186  Sterimol/B3: 3.93859
  Sterimol/B4: 9.26524  Sterimol/L: 19.4804 
 
 Surface and Volume Properties
  Accessible surface: 687.06  Positive charged surface: 546.252  Negative charged surface: 140.808  Volume: 378.75
  Hydrophobic surface: 579.749  Hydrophilic surface: 107.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01720691
ENAMINE-ZINC07015580