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IFLAB-ZINC04339658

 MMsINC code: MMs02043906
Type: Neutral
Formula: C24H25NO5
SMILES:   O\1c2c(ccc(O)c2CN2CC(CCC2)C)C(=O)/C/1=C\c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C24H25NO5/c1-15-4-3-11-25(13-15)14-19-20(26)10-9-18-22(27)21(30-23(18)19)12-16-5-7-17(8-6-16)24(28)29-2/h5-10,12,15,26H,3-4,11,13-14H2,1-2H3/b21-12-/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.466 g/mol  logS: -5.39564  SlogP: 4.2933  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0694246  Sterimol/B1: 2.1408  Sterimol/B2: 3.39015  Sterimol/B3: 4.11963
  Sterimol/B4: 11.5398  Sterimol/L: 16.7927 
 
 Surface and Volume Properties
  Accessible surface: 679.062  Positive charged surface: 463.66  Negative charged surface: 215.402  Volume: 391.75
  Hydrophobic surface: 528.068  Hydrophilic surface: 150.994
 
 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


MMs02043907
IFLAB-ZINC04339658