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CHEMBRIDGE-ZINC02931756

 MMsINC code: MMs00742091
Type: Ionized
Formula: C17H30NO+
SMILES:   O(C(CCC([NH2+]CCCC)C)C)c1ccccc1C
InChI:   InChI=1/C17H29NO/c1-5-6-13-18-15(3)11-12-16(4)19-17-10-8-7-9-14(17)2/h7-10,15-16,18H,5-6,11-13H2,1-4H3/p+1/t15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.433 g/mol  logS: -3.44044  SlogP: 3.29452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587026  Sterimol/B1: 3.41028  Sterimol/B2: 4.11214  Sterimol/B3: 4.12937
  Sterimol/B4: 5.47619  Sterimol/L: 18.4095 
 
 Surface and Volume Properties
  Accessible surface: 591.662  Positive charged surface: 429.335  Negative charged surface: 162.327  Volume: 312.5
  Hydrophobic surface: 513.266  Hydrophilic surface: 78.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00742090
CHEMBRIDGE-ZINC02931756