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NCID-ZINC01856517

 MMsINC code: MMs02372156
Type: Neutral
Formula: C25H29NO4
SMILES:   O(Cc1ccccc1)c1cc(ccc1OCc1ccccc1)C(O)CNCCCO
InChI:   InChI=1/C25H29NO4/c27-15-7-14-26-17-23(28)22-12-13-24(29-18-20-8-3-1-4-9-20)25(16-22)30-19-21-10-5-2-6-11-21/h1-6,8-13,16,23,26-28H,7,14-15,17-19H2/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.51 g/mol  logS: -4.55863  SlogP: 4.4783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721215  Sterimol/B1: 2.10282  Sterimol/B2: 3.51087  Sterimol/B3: 5.23922
  Sterimol/B4: 10.5244  Sterimol/L: 21.2718 
 
 Surface and Volume Properties
  Accessible surface: 785.949  Positive charged surface: 509.308  Negative charged surface: 276.64  Volume: 411.625
  Hydrophobic surface: 661.626  Hydrophilic surface: 124.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02372157
NCID-ZINC01856517