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CHEMBRIDGE-ZINC04806883

 MMsINC code: MMs00787618
Type: Neutral
Formula: C21H25NO3
SMILES:   O=C1N(CCOC)C(=O)c2c1cc(cc2)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C21H25NO3/c1-25-5-4-22-19(23)17-3-2-16(9-18(17)20(22)24)21-10-13-6-14(11-21)8-15(7-13)12-21/h2-3,9,13-15H,4-8,10-12H2,1H3/t13-,14+,15-,21-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.6658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.435 g/mol  logS: -6.88215  SlogP: 3.3968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0837801  Sterimol/B1: 2.47829  Sterimol/B2: 2.91701  Sterimol/B3: 4.99138
  Sterimol/B4: 7.02734  Sterimol/L: 16.0974 
 
 Surface and Volume Properties
  Accessible surface: 576.43  Positive charged surface: 445.873  Negative charged surface: 130.557  Volume: 331.125
  Hydrophobic surface: 500.834  Hydrophilic surface: 75.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.