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NCID-ZINC01714558

 MMsINC code: MMs02340673
Type: Ionized
Formula: C14H32NO+
SMILES:   OC(C[NH2+]C(CCCCC)CCCCC)C
InChI:   InChI=1/C14H31NO/c1-4-6-8-10-14(11-9-7-5-2)15-12-13(3)16/h13-16H,4-12H2,1-3H3/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.70706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.416 g/mol  logS: -3.60704  SlogP: 2.4598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617297  Sterimol/B1: 2.69864  Sterimol/B2: 3.24067  Sterimol/B3: 3.27891
  Sterimol/B4: 7.73622  Sterimol/L: 17.377 
 
 Surface and Volume Properties
  Accessible surface: 562.8  Positive charged surface: 464.509  Negative charged surface: 98.2909  Volume: 283.5
  Hydrophobic surface: 447.685  Hydrophilic surface: 115.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02340672
NCID-ZINC01714558