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CHEMBRIDGE-ZINC02496266

 MMsINC code: MMs00711489
Type: Neutral
Formula: C9H17NO3
SMILES:   OC(=O)C(NC(=O)CCCCC)C
InChI:   InChI=1/C9H17NO3/c1-3-4-5-6-8(11)10-7(2)9(12)13/h7H,3-6H2,1-2H3,(H,10,11)(H,12,13)/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.9891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.239 g/mol  logS: -1.84095  SlogP: 1.156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425025  Sterimol/B1: 2.97013  Sterimol/B2: 3.08192  Sterimol/B3: 3.57781
  Sterimol/B4: 3.75106  Sterimol/L: 15.3332 
 
 Surface and Volume Properties
  Accessible surface: 429.627  Positive charged surface: 307.514  Negative charged surface: 122.114  Volume: 192.875
  Hydrophobic surface: 254.486  Hydrophilic surface: 175.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00711490
CHEMBRIDGE-ZINC02496266