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LOPAC-ZINC00000401

 MMsINC code: MMs02125264
Type: Ionized
Formula: C13H22NO3+
SMILES:   Oc1cc(ccc1O)C(O)C([NH2+]C(C)C)CC
InChI:   InChI=1/C13H21NO3/c1-4-10(14-8(2)3)13(17)9-5-6-11(15)12(16)7-9/h5-8,10,13-17H,4H2,1-3H3/p+1/t10-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.2537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.323 g/mol  logS: -1.35795  SlogP: 0.9771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228849  Sterimol/B1: 2.01355  Sterimol/B2: 3.56307  Sterimol/B3: 4.41794
  Sterimol/B4: 7.94447  Sterimol/L: 11.7565 
 
 Surface and Volume Properties
  Accessible surface: 482.633  Positive charged surface: 334.011  Negative charged surface: 148.622  Volume: 251.625
  Hydrophobic surface: 299.697  Hydrophilic surface: 182.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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:


MMs02125263
LOPAC-ZINC00000401