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NCID-ZINC05134020

 MMsINC code: MMs02444489
Type: Neutral
Formula: C10H19NO
SMILES:   OC1CC2C(CC1N)CCCC2
InChI:   InChI=1/C10H19NO/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h7-10,12H,1-6,11H2/t7-,8-,9+,10+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.0016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.268 g/mol  logS: -1.99412  SlogP: 1.2748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112157  Sterimol/B1: 2.5737  Sterimol/B2: 3.14298  Sterimol/B3: 3.16701
  Sterimol/B4: 4.921  Sterimol/L: 10.8561 
 
 Surface and Volume Properties
  Accessible surface: 363.433  Positive charged surface: 294.231  Negative charged surface: 69.2019  Volume: 182.5
  Hydrophobic surface: 268.422  Hydrophilic surface: 95.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02444490
NCID-ZINC05134020