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FDA-ZINC02005546

 MMsINC code: MMs01725731
Type: Neutral
Formula: C12H18N2O3
SMILES:   O=C1NC(=O)NC(=O)C1(C(CCC)C)CC=C
InChI:   InChI=1/C12H18N2O3/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)/t8-/m1/s1

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Drug Similarity  
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Potential Energy
Epot(MMFF94)=5.89445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.287 g/mol  logS: -3.55197  SlogP: 1.3511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199124  Sterimol/B1: 3.71673  Sterimol/B2: 4.4501  Sterimol/B3: 4.70801
  Sterimol/B4: 4.93395  Sterimol/L: 13.2137 
 
 Surface and Volume Properties
  Accessible surface: 434.578  Positive charged surface: 259.869  Negative charged surface: 174.709  Volume: 229.25
  Hydrophobic surface: 208.094  Hydrophilic surface: 226.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.