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PUBCHEM-ZINC03628480

 MMsINC code: MMs03026641
Type: Neutral
Formula: C17H29NO
SMILES:   O=C(NCC)C(C)C=1CCC(CC=1)C1CCCCC1
InChI:   InChI=1/C17H29NO/c1-3-18-17(19)13(2)14-9-11-16(12-10-14)15-7-5-4-6-8-15/h9,13,15-16H,3-8,10-12H2,1-2H3,(H,18,19)/t13-,16-/m1/s1

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Potential Energy
Epot(MMFF94)=39.1368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.425 g/mol  logS: -5.24872  SlogP: 4.0654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630028  Sterimol/B1: 2.76588  Sterimol/B2: 3.12374  Sterimol/B3: 4.38776
  Sterimol/B4: 4.56666  Sterimol/L: 17.5995 
 
 Surface and Volume Properties
  Accessible surface: 543.816  Positive charged surface: 427.267  Negative charged surface: 116.549  Volume: 292.375
  Hydrophobic surface: 458.36  Hydrophilic surface: 85.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.