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ENAMINE-ZINC03195799

 MMsINC code: MMs01302860
Type: Neutral
Formula: C15H18NO3-
SMILES:   O=C(N1C(CCCC1C)C)c1ccccc1C(=O)[O-]
InChI:   InChI=1/C15H19NO3/c1-10-6-5-7-11(2)16(10)14(17)12-8-3-4-9-13(12)15(18)19/h3-4,8-11H,5-7H2,1-2H3,(H,18,19)/p-1/t10-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.6202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.313 g/mol  logS: -3.06344  SlogP: 1.4532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.286215  Sterimol/B1: 2.38972  Sterimol/B2: 3.59707  Sterimol/B3: 4.54349
  Sterimol/B4: 6.82614  Sterimol/L: 12.4088 
 
 Surface and Volume Properties
  Accessible surface: 458.048  Positive charged surface: 279.351  Negative charged surface: 178.697  Volume: 256.125
  Hydrophobic surface: 340.458  Hydrophilic surface: 117.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01302861
ENAMINE-ZINC03195799