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PUBCHEM-ZINC02018777

 MMsINC code: MMs02854399
Type: Neutral
Formula: C18H29NO3
SMILES:   O(C(=O)C(O)(C(C)C)c1ccccc1)CCCN(CC)CC
InChI:   InChI=1/C18H29NO3/c1-5-19(6-2)13-10-14-22-17(20)18(21,15(3)4)16-11-8-7-9-12-16/h7-9,11-12,15,21H,5-6,10,13-14H2,1-4H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.3372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.434 g/mol  logS: -3.0489  SlogP: 3.1168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583746  Sterimol/B1: 3.1311  Sterimol/B2: 3.44406  Sterimol/B3: 4.31395
  Sterimol/B4: 6.24416  Sterimol/L: 16.7935 
 
 Surface and Volume Properties
  Accessible surface: 609.797  Positive charged surface: 429.908  Negative charged surface: 179.889  Volume: 330.875
  Hydrophobic surface: 483.928  Hydrophilic surface: 125.869
 
 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


MMs02854400
PUBCHEM-ZINC02018777