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NCID-ZINC05807437

 MMsINC code: MMs02497887
Type: Neutral
Formula: C10H21NO3
SMILES:   O1C(C)C(O)C(N)(CC1OC)CCC
InChI:   InChI=1/C10H21NO3/c1-4-5-10(11)6-8(13-3)14-7(2)9(10)12/h7-9,12H,4-6,11H2,1-3H3/t7-,8+,9+,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.0517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.282 g/mol  logS: -0.96739  SlogP: 0.6262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155283  Sterimol/B1: 3.34541  Sterimol/B2: 3.44115  Sterimol/B3: 3.50978
  Sterimol/B4: 5.77846  Sterimol/L: 11.8977 
 
 Surface and Volume Properties
  Accessible surface: 412.62  Positive charged surface: 336.534  Negative charged surface: 76.086  Volume: 210.25
  Hydrophobic surface: 287.387  Hydrophilic surface: 125.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.