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CHEMBRIDGE-ZINC02757098

 MMsINC code: MMs00715576
Type: Neutral
Formula: C18H23NO3
SMILES:   OC(=O)C1CC=CCC1C(=O)NCCCCc1ccccc1
InChI:   InChI=1/C18H23NO3/c20-17(15-11-4-5-12-16(15)18(21)22)19-13-7-6-10-14-8-2-1-3-9-14/h1-5,8-9,15-16H,6-7,10-13H2,(H,19,20)(H,21,22)/t15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.8326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.386 g/mol  logS: -2.23677  SlogP: 2.79247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630065  Sterimol/B1: 3.18561  Sterimol/B2: 3.89058  Sterimol/B3: 4.43433
  Sterimol/B4: 5.52238  Sterimol/L: 16.9695 
 
 Surface and Volume Properties
  Accessible surface: 578.125  Positive charged surface: 394.502  Negative charged surface: 183.622  Volume: 304.125
  Hydrophobic surface: 452.055  Hydrophilic surface: 126.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00715577
CHEMBRIDGE-ZINC02757098