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PUBCHEM-ZINC06203614

 MMsINC code: MMs03611185
Type: Ionized
Formula: C18H24NO3-
SMILES:   O=C(NC(C)c1ccc(cc1C)C)C1CCCCC1C(=O)[O-]
InChI:   InChI=1/C18H25NO3/c1-11-8-9-14(12(2)10-11)13(3)19-17(20)15-6-4-5-7-16(15)18(21)22/h8-10,13,15-16H,4-7H2,1-3H3,(H,19,20)(H,21,22)/p-1/t13-,15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.4422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.394 g/mol  logS: -4.15813  SlogP: 2.13244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0948852  Sterimol/B1: 2.70801  Sterimol/B2: 4.53054  Sterimol/B3: 4.96877
  Sterimol/B4: 4.98936  Sterimol/L: 15.7925 
 
 Surface and Volume Properties
  Accessible surface: 543.931  Positive charged surface: 348.021  Negative charged surface: 195.91  Volume: 309.5
  Hydrophobic surface: 440.512  Hydrophilic surface: 103.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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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Parent related molecule:


MMs03611184
PUBCHEM-ZINC06203614