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SPECS-ZINC04128715

 MMsINC code: MMs03937650
Type: Neutral
Formula: C26H45NO3
SMILES:   OC1CC2CCC3C4CCC(C(CCC(=O)NCCO)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C26H45NO3/c1-17(4-9-24(30)27-14-15-28)21-7-8-22-20-6-5-18-16-19(29)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28-29H,4-16H2,1-3H3,(H,27,30)/t17-,18+,19+,20+,21-,22-,23+,25-,26+/m0/s1

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Potential Energy
Epot(MMFF94)=198.245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.65 g/mol  logS: -8.2096  SlogP: 4.531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145635  Sterimol/B1: 2.65482  Sterimol/B2: 4.14063  Sterimol/B3: 4.41553
  Sterimol/B4: 9.61598  Sterimol/L: 16.723 
 
 Surface and Volume Properties
  Accessible surface: 679.607  Positive charged surface: 541.926  Negative charged surface: 137.681  Volume: 434.375
  Hydrophobic surface: 504.415  Hydrophilic surface: 175.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.