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KEYORGANICS-ZINC04085402

 MMsINC code: MMs02121571
Type: Neutral
Formula: C16H21NO3
SMILES:   O=C1N(CCCC)C(C(CC1)C(O)=O)c1ccccc1
InChI:   InChI=1/C16H21NO3/c1-2-3-11-17-14(18)10-9-13(16(19)20)15(17)12-7-5-4-6-8-12/h4-8,13,15H,2-3,9-11H2,1H3,(H,19,20)/t13-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.9499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.348 g/mol  logS: -2.45407  SlogP: 2.9465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215365  Sterimol/B1: 3.66253  Sterimol/B2: 4.10144  Sterimol/B3: 5.14115
  Sterimol/B4: 5.45971  Sterimol/L: 13.5371 
 
 Surface and Volume Properties
  Accessible surface: 486.603  Positive charged surface: 339.111  Negative charged surface: 147.492  Volume: 273.125
  Hydrophobic surface: 360.872  Hydrophilic surface: 125.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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


MMs02121572
KEYORGANICS-ZINC04085402