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CHEMBLOCK-ZINC04601058

 MMsINC code: MMs00560796
Type: Ionized
Formula: C21H28NO5-
SMILES:   O(CC)c1cc(ccc1OCC)CCNC(=O)C1CC(=CCC1C(=O)[O-])C
InChI:   InChI=1/C21H29NO5/c1-4-26-18-9-7-15(13-19(18)27-5-2)10-11-22-20(23)17-12-14(3)6-8-16(17)21(24)25/h6-7,9,13,16-17H,4-5,8,10-12H2,1-3H3,(H,22,23)(H,24,25)/p-1/t16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.1255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.457 g/mol  logS: -2.86581  SlogP: 1.86507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445805  Sterimol/B1: 3.00707  Sterimol/B2: 3.89775  Sterimol/B3: 4.62743
  Sterimol/B4: 7.1308  Sterimol/L: 18.3056 
 
 Surface and Volume Properties
  Accessible surface: 702.025  Positive charged surface: 490.163  Negative charged surface: 211.863  Volume: 373.375
  Hydrophobic surface: 548.202  Hydrophilic surface: 153.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00560795
CHEMBLOCK-ZINC04601058