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CHEMDIV-ZINC04862818

 MMsINC code: MMs00958724
Type: Ionized
Formula: C9H18NO2+
SMILES:   O(C(=O)C1[NH2+]C(CCC1)C)CC
InChI:   InChI=1/C9H17NO2/c1-3-12-9(11)8-6-4-5-7(2)10-8/h7-8,10H,3-6H2,1-2H3/p+1/t7-,8+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.1767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.248 g/mol  logS: -1.14983  SlogP: 0.0539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113306  Sterimol/B1: 2.79177  Sterimol/B2: 3.70136  Sterimol/B3: 3.95393
  Sterimol/B4: 3.96159  Sterimol/L: 12.5905 
 
 Surface and Volume Properties
  Accessible surface: 398.214  Positive charged surface: 312.325  Negative charged surface: 85.8892  Volume: 184.625
  Hydrophobic surface: 298.164  Hydrophilic surface: 100.05
 
 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:


MMs00958723
CHEMDIV-ZINC04862818