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PUBCHEM-ZINC05857117

 MMsINC code: MMs03420303
Type: Ionized
Formula: C17H22NO4+
SMILES:   O(C(=O)c1ccccc1)C1CC2[NH2+]C(CC2)C1C(OCC)=O
InChI:   InChI=1/C17H21NO4/c1-2-21-17(20)15-13-9-8-12(18-13)10-14(15)22-16(19)11-6-4-3-5-7-11/h3-7,12-15,18H,2,8-10H2,1H3/p+1/t12-,13+,14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.3104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.366 g/mol  logS: -2.90401  SlogP: 0.8894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0871743  Sterimol/B1: 2.28406  Sterimol/B2: 3.17866  Sterimol/B3: 3.91365
  Sterimol/B4: 9.09204  Sterimol/L: 14.2919 
 
 Surface and Volume Properties
  Accessible surface: 536.261  Positive charged surface: 369.559  Negative charged surface: 166.701  Volume: 296.25
  Hydrophobic surface: 430.68  Hydrophilic surface: 105.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs03420302
PUBCHEM-ZINC05857117