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NCID-ZINC05941825

 MMsINC code: MMs02512659
Type: Neutral
Formula: C28H35NO4
SMILES:   O(C(=O)C(O)(C1CCCC1)c1ccccc1)C1CCN(CC1)CCCC(=O)c1ccccc1
InChI:   InChI=1/C28H35NO4/c30-26(22-10-3-1-4-11-22)16-9-19-29-20-17-25(18-21-29)33-27(31)28(32,24-14-7-8-15-24)23-12-5-2-6-13-23/h1-6,10-13,24-25,32H,7-9,14-21H2/t28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.591 g/mol  logS: -5.85643  SlogP: 5.0466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320241  Sterimol/B1: 3.7168  Sterimol/B2: 3.834  Sterimol/B3: 5.90452
  Sterimol/B4: 6.03762  Sterimol/L: 22.7636 
 
 Surface and Volume Properties
  Accessible surface: 787.015  Positive charged surface: 533.761  Negative charged surface: 253.254  Volume: 455.5
  Hydrophobic surface: 714.147  Hydrophilic surface: 72.868
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02512660
NCID-ZINC05941825