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CHEMBRIDGE-ZINC02823967

 MMsINC code: MMs00720318
Type: Neutral
Formula: C16H25NO3
SMILES:   O(CCCCNC(CC)C)c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C16H25NO3/c1-4-13(2)17-11-5-6-12-20-15-9-7-14(8-10-15)16(18)19-3/h7-10,13,17H,4-6,11-12H2,1-3H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.8212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.38 g/mol  logS: -2.84366  SlogP: 3.0203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028572  Sterimol/B1: 2.32123  Sterimol/B2: 2.40747  Sterimol/B3: 5.09157
  Sterimol/B4: 6.14664  Sterimol/L: 19.7643 
 
 Surface and Volume Properties
  Accessible surface: 595.338  Positive charged surface: 439.286  Negative charged surface: 156.051  Volume: 296.125
  Hydrophobic surface: 496.995  Hydrophilic surface: 98.343
 
 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


MMs00720319
CHEMBRIDGE-ZINC02823967