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PUBCHEM-ZINC05683220

 MMsINC code: MMs03346472
Type: Neutral
Formula: C19H25NO3
SMILES:   O(C(=O)CCC(=O)NCCC=1CCCCC=1)c1ccc(cc1)C
InChI:   InChI=1/C19H25NO3/c1-15-7-9-17(10-8-15)23-19(22)12-11-18(21)20-14-13-16-5-3-2-4-6-16/h5,7-10H,2-4,6,11-14H2,1H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.0773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.413 g/mol  logS: -4.10872  SlogP: 3.68732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214704  Sterimol/B1: 2.72986  Sterimol/B2: 3.17379  Sterimol/B3: 3.99915
  Sterimol/B4: 4.49507  Sterimol/L: 22.1496 
 
 Surface and Volume Properties
  Accessible surface: 639.778  Positive charged surface: 444.777  Negative charged surface: 195.001  Volume: 325.625
  Hydrophobic surface: 546.31  Hydrophilic surface: 93.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.