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COMGENEX-ZINC06776760

 MMsINC code: MMs01209023
Type: Neutral
Formula: C18H30N2O3
SMILES:   O1CC(N(C(=O)C2CC2)C12CCC(CC2)C)C(=O)NC(CC)C
InChI:   InChI=1/C18H30N2O3/c1-4-13(3)19-16(21)15-11-23-18(9-7-12(2)8-10-18)20(15)17(22)14-5-6-14/h12-15H,4-11H2,1-3H3,(H,19,21)/t12-,13-,15-,18+/m1/s1

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Potential Energy
Epot(MMFF94)=51.8588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.449 g/mol  logS: -3.32854  SlogP: 2.4449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129108  Sterimol/B1: 2.2638  Sterimol/B2: 3.81903  Sterimol/B3: 4.10265
  Sterimol/B4: 9.94456  Sterimol/L: 14.5099 
 
 Surface and Volume Properties
  Accessible surface: 591.11  Positive charged surface: 430.947  Negative charged surface: 160.163  Volume: 336.25
  Hydrophobic surface: 447.653  Hydrophilic surface: 143.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.