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PUBCHEM-ZINC04243567

 MMsINC code: MMs03107107
Type: Neutral
Formula: C23H31NO5
SMILES:   O(CCCC(OCC(=O)NC12CC3CC(C1)CC(C2)C3)=O)c1ccc(OC)cc1
InChI:   InChI=1/C23H31NO5/c1-27-19-4-6-20(7-5-19)28-8-2-3-22(26)29-15-21(25)24-23-12-16-9-17(13-23)11-18(10-16)14-23/h4-7,16-18H,2-3,8-15H2,1H3,(H,24,25)/t16-,17+,18-,23-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.503 g/mol  logS: -4.97655  SlogP: 3.4824  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0204341  Sterimol/B1: 2.04747  Sterimol/B2: 3.62199  Sterimol/B3: 3.62776
  Sterimol/B4: 6.55235  Sterimol/L: 23.3441 
 
 Surface and Volume Properties
  Accessible surface: 720.685  Positive charged surface: 547.789  Negative charged surface: 172.896  Volume: 391.375
  Hydrophobic surface: 629.991  Hydrophilic surface: 90.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.