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ANALYTICONDISCOVERY-ZINC08295013

 MMsINC code: MMs00039097
Type: Neutral
Formula: C18H29N3O6
SMILES:   OC1C(NC(=O)C2NCCC2)C=C(CC1O)C(=O)NC(C(C)C)C(OC)=O
InChI:   InChI=1/C18H29N3O6/c1-9(2)14(18(26)27-3)21-16(24)10-7-12(15(23)13(22)8-10)20-17(25)11-5-4-6-19-11/h7,9,11-15,19,22-23H,4-6,8H2,1-3H3,(H,20,25)(H,21,24)/t11-,12-,13-,14-,15-/m1/s1

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Potential Energy
Epot(MMFF94)=85.7236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.445 g/mol  logS: -1.53501  SlogP: -1.4111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563643  Sterimol/B1: 2.32534  Sterimol/B2: 3.62705  Sterimol/B3: 3.8779
  Sterimol/B4: 8.27189  Sterimol/L: 19.3117 
 
 Surface and Volume Properties
  Accessible surface: 662.238  Positive charged surface: 492.147  Negative charged surface: 170.091  Volume: 360.625
  Hydrophobic surface: 415.904  Hydrophilic surface: 246.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs00039098
ANALYTICONDISCOVERY-ZINC08295013