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NCID-ZINC05063942

 MMsINC code: MMs02435447
Type: Neutral
Formula: C29H31NO4
SMILES:   O(C(=O)C(O)(c1ccccc1)c1ccccc1)C1CCN(CC1)CCCC(=O)c1ccccc1
InChI:   InChI=1/C29H31NO4/c31-27(23-11-4-1-5-12-23)17-10-20-30-21-18-26(19-22-30)34-28(32)29(33,24-13-6-2-7-14-24)25-15-8-3-9-16-25/h1-9,11-16,26,33H,10,17-22H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.57 g/mol  logS: -5.96518  SlogP: 4.9047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522321  Sterimol/B1: 4.3036  Sterimol/B2: 4.96422  Sterimol/B3: 4.99572
  Sterimol/B4: 6.17299  Sterimol/L: 22.7787 
 
 Surface and Volume Properties
  Accessible surface: 793.655  Positive charged surface: 502.879  Negative charged surface: 290.776  Volume: 458.5
  Hydrophobic surface: 716.397  Hydrophilic surface: 77.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules


MMs02435448
NCID-ZINC05063942