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ENAMINE-ZINC04988194

 MMsINC code: MMs01572912
Type: Neutral
Formula: C24H31NO5
SMILES:   O1CCCC1COc1ccc(cc1)C(OCC(=O)NC1C2CC3CC1CC(C2)C3)=O
InChI:   InChI=1/C24H31NO5/c26-22(25-23-18-9-15-8-16(11-18)12-19(23)10-15)14-30-24(27)17-3-5-20(6-4-17)29-13-21-2-1-7-28-21/h3-6,15-16,18-19,21,23H,1-2,7-14H2,(H,25,26)/t15-,16+,18-,19+,21-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.9162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.514 g/mol  logS: -5.38562  SlogP: 3.3421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258628  Sterimol/B1: 2.50492  Sterimol/B2: 3.82813  Sterimol/B3: 3.91975
  Sterimol/B4: 7.55144  Sterimol/L: 22.3333 
 
 Surface and Volume Properties
  Accessible surface: 719.711  Positive charged surface: 530.854  Negative charged surface: 188.857  Volume: 401.125
  Hydrophobic surface: 628.379  Hydrophilic surface: 91.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.