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CHEMBRIDGE-ZINC02931756

 MMsINC code: MMs00742090
Type: Neutral
Formula: C17H29NO
SMILES:   O(C(CCC(NCCCC)C)C)c1ccccc1C
InChI:   InChI=1/C17H29NO/c1-5-6-13-18-15(3)11-12-16(4)19-17-10-8-7-9-14(17)2/h7-10,15-16,18H,5-6,11-13H2,1-4H3/t15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.5831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.425 g/mol  logS: -3.46483  SlogP: 4.32072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597102  Sterimol/B1: 3.43429  Sterimol/B2: 3.48709  Sterimol/B3: 3.65487
  Sterimol/B4: 5.99651  Sterimol/L: 18.2496 
 
 Surface and Volume Properties
  Accessible surface: 593.037  Positive charged surface: 426.371  Negative charged surface: 166.666  Volume: 307.5
  Hydrophobic surface: 515.365  Hydrophilic surface: 77.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00742091
CHEMBRIDGE-ZINC02931756