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CHEMBRIDGE-ZINC02841327

 MMsINC code: MMs00724530
Type: Ionized
Formula: C14H22NO4+
SMILES:   O(CCC)c1ccc(cc1OC)C([NH3+])CC(OC)=O
InChI:   InChI=1/C14H21NO4/c1-4-7-19-12-6-5-10(8-13(12)17-2)11(15)9-14(16)18-3/h5-6,8,11H,4,7,9,15H2,1-3H3/p+1/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.4465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.333 g/mol  logS: -1.94524  SlogP: 1.4256  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0559423  Sterimol/B1: 2.18683  Sterimol/B2: 3.31224  Sterimol/B3: 4.10471
  Sterimol/B4: 7.73969  Sterimol/L: 17.6975 
 
 Surface and Volume Properties
  Accessible surface: 549.434  Positive charged surface: 449.795  Negative charged surface: 99.6391  Volume: 274.5
  Hydrophobic surface: 432.562  Hydrophilic surface: 116.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00724529
CHEMBRIDGE-ZINC02841327