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ENAMINE-ZINC03397363

 MMsINC code: MMs01417941
Type: Neutral
Formula: C21H23NO5
SMILES:   O(C)c1c(cccc1OC)C(OCC(=O)NC1CCCc2c1cccc2)=O
InChI:   InChI=1/C21H23NO5/c1-25-18-12-6-10-16(20(18)26-2)21(24)27-13-19(23)22-17-11-5-8-14-7-3-4-9-15(14)17/h3-4,6-7,9-10,12,17H,5,8,11,13H2,1-2H3,(H,22,23)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.12 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.417 g/mol  logS: -4.7087  SlogP: 3.14987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407035  Sterimol/B1: 3.35054  Sterimol/B2: 3.77694  Sterimol/B3: 4.28253
  Sterimol/B4: 5.55861  Sterimol/L: 19.5893 
 
 Surface and Volume Properties
  Accessible surface: 657.571  Positive charged surface: 469.178  Negative charged surface: 188.393  Volume: 353.75
  Hydrophobic surface: 580.852  Hydrophilic surface: 76.719
 
 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.