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SIAL-ZINC02384865

 MMsINC code: MMs03914216
Type: Neutral
Formula: C10H16N2O4
SMILES:   OC1CC(N(C1)C(=O)C1NCCC1)C(O)=O
InChI:   InChI=1/C10H16N2O4/c13-6-4-8(10(15)16)12(5-6)9(14)7-2-1-3-11-7/h6-8,11,13H,1-5H2,(H,15,16)/t6-,7+,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.1703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.248 g/mol  logS: -0.12035  SlogP: -1.2152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125309  Sterimol/B1: 2.27814  Sterimol/B2: 4.22188  Sterimol/B3: 4.66453
  Sterimol/B4: 4.73436  Sterimol/L: 11.8558 
 
 Surface and Volume Properties
  Accessible surface: 419.382  Positive charged surface: 312.466  Negative charged surface: 106.916  Volume: 209
  Hydrophobic surface: 238.509  Hydrophilic surface: 180.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.