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PUBCHEM-ZINC01353354

 MMsINC code: MMs02798781
Type: Neutral
Formula: C25H27NO3
SMILES:   O(CC)c1cc(ccc1)C(N1CCCCC1C(O)=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C25H27NO3/c1-2-29-22-11-7-10-20(17-22)24(26-15-6-5-12-23(26)25(27)28)21-14-13-18-8-3-4-9-19(18)16-21/h3-4,7-11,13-14,16-17,23-24H,2,5-6,12,15H2,1H3,(H,27,28)/t23-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.495 g/mol  logS: -6.02969  SlogP: 5.3625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142648  Sterimol/B1: 2.88036  Sterimol/B2: 3.92455  Sterimol/B3: 5.65062
  Sterimol/B4: 8.93863  Sterimol/L: 16.2782 
 
 Surface and Volume Properties
  Accessible surface: 653.355  Positive charged surface: 432.32  Negative charged surface: 211.91  Volume: 387.25
  Hydrophobic surface: 563.747  Hydrophilic surface: 89.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.