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PUBCHEM-ZINC04831160

 MMsINC code: MMs03177003
Type: Ionized
Formula: C18H20NO3-
SMILES:   O=C1N2C3C(CC1)CCCC3(c1c2cccc1)CCC(=O)[O-]
InChI:   InChI=1/C18H21NO3/c20-15-8-7-12-4-3-10-18(11-9-16(21)22)13-5-1-2-6-14(13)19(15)17(12)18/h1-2,5-6,12,17H,3-4,7-11H2,(H,21,22)/p-1/t12-,17+,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.362 g/mol  logS: -3.13041  SlogP: 1.7636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.388005  Sterimol/B1: 3.39648  Sterimol/B2: 4.74901  Sterimol/B3: 5.96016
  Sterimol/B4: 6.43972  Sterimol/L: 11.5479 
 
 Surface and Volume Properties
  Accessible surface: 491.035  Positive charged surface: 303.697  Negative charged surface: 187.338  Volume: 287.375
  Hydrophobic surface: 360.917  Hydrophilic surface: 130.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03177002
PUBCHEM-ZINC04831160