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ENAMINE-ZINC05660289

 MMsINC code: MMs01631411
Type: Neutral
Formula: C19H27NO4
SMILES:   O(C(=O)COC(=O)c1ccc(N)cc1)C1CC(CCC1C(C)C)C
InChI:   InChI=1/C19H27NO4/c1-12(2)16-9-4-13(3)10-17(16)24-18(21)11-23-19(22)14-5-7-15(20)8-6-14/h5-8,12-13,16-17H,4,9-11,20H2,1-3H3/t13-,16+,17+/m0/s1

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Potential Energy
Epot(MMFF94)=75.3941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.428 g/mol  logS: -5.11423  SlogP: 3.4296  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0736349  Sterimol/B1: 2.00263  Sterimol/B2: 3.52561  Sterimol/B3: 4.46664
  Sterimol/B4: 9.0119  Sterimol/L: 17.4191 
 
 Surface and Volume Properties
  Accessible surface: 615.69  Positive charged surface: 419.437  Negative charged surface: 196.254  Volume: 336.875
  Hydrophobic surface: 433.52  Hydrophilic surface: 182.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.