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ENAMINE-ZINC02652770

 MMsINC code: MMs01276550
Type: Ionized
Formula: C23H34NO5+
SMILES:   O(C)c1ccc(cc1C(OC)=O)C[NH2+]CC(O)COCC=1C2CC(CC=1)C2(C)C
InChI:   InChI=1/C23H33NO5/c1-23(2)17-7-6-16(20(23)10-17)13-29-14-18(25)12-24-11-15-5-8-21(27-3)19(9-15)22(26)28-4/h5-6,8-9,17-18,20,24-25H,7,10-14H2,1-4H3/p+1/t17-,18+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.3247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.527 g/mol  logS: -4.6888  SlogP: 2.1815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555631  Sterimol/B1: 2.77356  Sterimol/B2: 3.5535  Sterimol/B3: 5.87009
  Sterimol/B4: 6.53186  Sterimol/L: 21.4387 
 
 Surface and Volume Properties
  Accessible surface: 762.296  Positive charged surface: 551.17  Negative charged surface: 136.386  Volume: 414.625
  Hydrophobic surface: 621.084  Hydrophilic surface: 141.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs01276549
ENAMINE-ZINC02652770