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ANALYTICONDISCOVERY-ZINC04259963

 MMsINC code: MMs00034185
Type: Neutral
Formula: C19H31NO5
SMILES:   O1C2C(CC1=O)C1(C(CC2)C(CO)(C)C(OC(=O)NCCC)CC1)C
InChI:   InChI=1/C19H31NO5/c1-4-9-20-17(23)25-15-7-8-18(2)12-10-16(22)24-13(12)5-6-14(18)19(15,3)11-21/h12-15,21H,4-11H2,1-3H3,(H,20,23)/t12-,13-,14+,15-,18+,19+/m1/s1

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Potential Energy
Epot(MMFF94)=170.242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.459 g/mol  logS: -2.73237  SlogP: 2.6316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.087283  Sterimol/B1: 3.44361  Sterimol/B2: 3.73403  Sterimol/B3: 4.50279
  Sterimol/B4: 5.13098  Sterimol/L: 17.213 
 
 Surface and Volume Properties
  Accessible surface: 586.188  Positive charged surface: 422.4  Negative charged surface: 163.788  Volume: 339.125
  Hydrophobic surface: 386.357  Hydrophilic surface: 199.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.