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PUBCHEM-ZINC06636733

 MMsINC code: MMs03832882
Type: Neutral
Formula: C15H24N2O3
SMILES:   O(CCN(CC)CC)c1ccc(cc1)CC(N)C(O)=O
InChI:   InChI=1/C15H24N2O3/c1-3-17(4-2)9-10-20-13-7-5-12(6-8-13)11-14(16)15(18)19/h5-8,14H,3-4,9-11,16H2,1-2H3,(H,18,19)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.368 g/mol  logS: -1.7098  SlogP: 1.36157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04123  Sterimol/B1: 2.14734  Sterimol/B2: 2.61203  Sterimol/B3: 4.27759
  Sterimol/B4: 5.78565  Sterimol/L: 17.5006 
 
 Surface and Volume Properties
  Accessible surface: 559.905  Positive charged surface: 390.18  Negative charged surface: 169.726  Volume: 286.75
  Hydrophobic surface: 374.751  Hydrophilic surface: 185.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03832883
PUBCHEM-ZINC06636733