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PUBCHEM-ZINC02386626

 MMsINC code: MMs02886527
Type: Neutral
Formula: C23H25NO4
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC1CCC(CC1)CC(O)=O
InChI:   InChI=1/C23H25NO4/c25-22(26)13-15-9-11-16(12-10-15)24-23(27)28-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-8,15-16,21H,9-14H2,(H,24,27)(H,25,26)/t15-,16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.5995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.456 g/mol  logS: -5.00265  SlogP: 4.5586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504405  Sterimol/B1: 3.03845  Sterimol/B2: 3.88952  Sterimol/B3: 4.01622
  Sterimol/B4: 6.9989  Sterimol/L: 17.6336 
 
 Surface and Volume Properties
  Accessible surface: 657.034  Positive charged surface: 406.459  Negative charged surface: 240.561  Volume: 368.75
  Hydrophobic surface: 526.504  Hydrophilic surface: 130.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules


MMs02886528
PUBCHEM-ZINC02386626