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PUBCHEM-ZINC06437967

 MMsINC code: MMs03728464
Type: Neutral
Formula: C15H21NO3
SMILES:   OC1(CCN(CC1)C)C(C(OC)=O)c1ccccc1
InChI:   InChI=1/C15H21NO3/c1-16-10-8-15(18,9-11-16)13(14(17)19-2)12-6-4-3-5-7-12/h3-7,13,18H,8-11H2,1-2H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.8797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.337 g/mol  logS: -1.95037  SlogP: 1.3999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141663  Sterimol/B1: 3.78581  Sterimol/B2: 3.93002  Sterimol/B3: 4.52818
  Sterimol/B4: 6.21244  Sterimol/L: 12.5231 
 
 Surface and Volume Properties
  Accessible surface: 487.923  Positive charged surface: 391.188  Negative charged surface: 96.7352  Volume: 262.375
  Hydrophobic surface: 447.509  Hydrophilic surface: 40.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03728465
PUBCHEM-ZINC06437967