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NCID-ZINC01757537

 MMsINC code: MMs02365467
Type: Neutral
Formula: C16H26O7
SMILES:   O1C(C(OC2CC3CCC2(C)C3(C)C)=O)C(O)C(O)C(O)C1O
InChI:   InChI=1/C16H26O7/c1-15(2)7-4-5-16(15,3)8(6-7)22-14(21)12-10(18)9(17)11(19)13(20)23-12/h7-13,17-20H,4-6H2,1-3H3/t7-,8+,9+,10-,11+,12+,13+,16+/m1/s1

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Potential Energy
Epot(MMFF94)=137.809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.377 g/mol  logS: -2.16384  SlogP: -0.4557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1209  Sterimol/B1: 1.99385  Sterimol/B2: 3.86113  Sterimol/B3: 4.52139
  Sterimol/B4: 5.7625  Sterimol/L: 14.8876 
 
 Surface and Volume Properties
  Accessible surface: 533.236  Positive charged surface: 376.45  Negative charged surface: 156.786  Volume: 303.25
  Hydrophobic surface: 292.868  Hydrophilic surface: 240.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.