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PUBCHEM-ZINC04651102

 MMsINC code: MMs03146345
Type: Neutral
Formula: C18H23NO3
SMILES:   OC(=O)C1C2CC(CC2)C1C(=O)NC(CC)c1ccccc1
InChI:   InChI=1/C18H23NO3/c1-2-14(11-6-4-3-5-7-11)19-17(20)15-12-8-9-13(10-12)16(15)18(21)22/h3-7,12-16H,2,8-10H2,1H3,(H,19,20)(H,21,22)/t12-,13+,14-,15+,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.386 g/mol  logS: -3.56479  SlogP: 3.0963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122972  Sterimol/B1: 2.19679  Sterimol/B2: 2.43502  Sterimol/B3: 4.84595
  Sterimol/B4: 7.74379  Sterimol/L: 14.6817 
 
 Surface and Volume Properties
  Accessible surface: 533  Positive charged surface: 343.09  Negative charged surface: 189.909  Volume: 300.625
  Hydrophobic surface: 419.119  Hydrophilic surface: 113.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03146346
PUBCHEM-ZINC04651102