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ENAMINE-ZINC07015580

 MMsINC code: MMs01720691
Type: Ionized
Formula: C22H32NO5+
SMILES:   O(CC(O)C[NH2+]C12CC3CC(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/p+1/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)=91.8001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.5 g/mol  logS: -4.23386  SlogP: 1.7537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359757  Sterimol/B1: 2.46023  Sterimol/B2: 3.75159  Sterimol/B3: 3.89421
  Sterimol/B4: 8.87014  Sterimol/L: 20.3544 
 
 Surface and Volume Properties
  Accessible surface: 692.587  Positive charged surface: 571.671  Negative charged surface: 120.916  Volume: 385.875
  Hydrophobic surface: 597.168  Hydrophilic surface: 95.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01720690
ENAMINE-ZINC07015580