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NCID-ZINC01568617

 MMsINC code: MMs02229397
Type: Neutral
Formula: C21H23NO6
SMILES:   O(C)C1=CC23c4c(CC(N(CC2)C(OCC)=O)C3=CC1=O)ccc(OC)c4O
InChI:   InChI=1/C21H23NO6/c1-4-28-20(25)22-8-7-21-11-17(27-3)15(23)10-13(21)14(22)9-12-5-6-16(26-2)19(24)18(12)21/h5-6,10-11,14,24H,4,7-9H2,1-3H3/t14-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.416 g/mol  logS: -3.45038  SlogP: 2.46487  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.198304  Sterimol/B1: 2.25529  Sterimol/B2: 5.08486  Sterimol/B3: 6.40156
  Sterimol/B4: 7.14814  Sterimol/L: 15.6145 
 
 Surface and Volume Properties
  Accessible surface: 610.041  Positive charged surface: 456.503  Negative charged surface: 153.538  Volume: 350.5
  Hydrophobic surface: 468.862  Hydrophilic surface: 141.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.