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ENAMINE-ZINC04871339

 MMsINC code: MMs01561107
Type: Neutral
Formula: C19H25NO5
SMILES:   O1CCOC=C1C(OCC(=O)NC(C)c1ccc(cc1)CC(C)C)=O
InChI:   InChI=1/C19H25NO5/c1-13(2)10-15-4-6-16(7-5-15)14(3)20-18(21)12-25-19(22)17-11-23-8-9-24-17/h4-7,11,13-14H,8-10,12H2,1-3H3,(H,20,21)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=78.3108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.411 g/mol  logS: -4.81465  SlogP: 2.58917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349061  Sterimol/B1: 2.60192  Sterimol/B2: 3.2911  Sterimol/B3: 4.88231
  Sterimol/B4: 5.0777  Sterimol/L: 21.8175 
 
 Surface and Volume Properties
  Accessible surface: 651.387  Positive charged surface: 442.863  Negative charged surface: 208.523  Volume: 342.5
  Hydrophobic surface: 489.902  Hydrophilic surface: 161.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.