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NCID-ZINC01582680

 MMsINC code: MMs02239694
Type: Neutral
Formula: C24H27NO4
SMILES:   O1c2c(ccc(c2)CC(OCCN(CC)CC)=O)C(=O)C=C1c1ccc(cc1)C
InChI:   InChI=1/C24H27NO4/c1-4-25(5-2)12-13-28-24(27)15-18-8-11-20-21(26)16-22(29-23(20)14-18)19-9-6-17(3)7-10-19/h6-11,14,16H,4-5,12-13,15H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.62 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.483 g/mol  logS: -6.01792  SlogP: 4.03869  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0390187  Sterimol/B1: 2.13781  Sterimol/B2: 3.83486  Sterimol/B3: 5.91315
  Sterimol/B4: 8.47331  Sterimol/L: 19.9218 
 
 Surface and Volume Properties
  Accessible surface: 725.541  Positive charged surface: 472.668  Negative charged surface: 252.873  Volume: 393.5
  Hydrophobic surface: 607.562  Hydrophilic surface: 117.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs02239695
NCID-ZINC01582680