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PUBCHEM-ZINC03677764

 MMsINC code: MMs03039625
Type: Neutral
Formula: C16H26N2O3
SMILES:   O(CCN(CC)CC)c1ccc(cc1)C(N)C(OCC)=O
InChI:   InChI=1/C16H26N2O3/c1-4-18(5-2)11-12-21-14-9-7-13(8-10-14)15(17)16(19)20-6-3/h7-10,15H,4-6,11-12,17H2,1-3H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.395 g/mol  logS: -2.38787  SlogP: 2.0656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0888458  Sterimol/B1: 2.48279  Sterimol/B2: 5.03898  Sterimol/B3: 5.22081
  Sterimol/B4: 6.10715  Sterimol/L: 15.6128 
 
 Surface and Volume Properties
  Accessible surface: 602.547  Positive charged surface: 441.461  Negative charged surface: 161.086  Volume: 308
  Hydrophobic surface: 448.507  Hydrophilic surface: 154.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03039626
PUBCHEM-ZINC03677764