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NCID-ZINC05373550

 MMsINC code: MMs02456760
Type: Neutral
Formula: C21H30NO5+
SMILES:   O(C(=O)C(CO)c1ccccc1)C1CC2[N+](C(C1)CC2)(CC(OCC)=O)C
InChI:   InChI=1/C21H30NO5/c1-3-26-20(24)13-22(2)16-9-10-17(22)12-18(11-16)27-21(25)19(14-23)15-7-5-4-6-8-15/h4-8,16-19,23H,3,9-14H2,1-2H3/q+1/t16-,17+,18-,19-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.473 g/mol  logS: -3.10775  SlogP: 2.0088  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0605722  Sterimol/B1: 3.48253  Sterimol/B2: 4.21422  Sterimol/B3: 4.44252
  Sterimol/B4: 4.98969  Sterimol/L: 20.3563 
 
 Surface and Volume Properties
  Accessible surface: 660.22  Positive charged surface: 478.379  Negative charged surface: 181.84  Volume: 369.25
  Hydrophobic surface: 526.075  Hydrophilic surface: 134.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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: no related molecules available.