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SPECS-ZINC04164442

 MMsINC code: MMs03937827
Type: Neutral
Formula: C13H19NO3
SMILES:   OC(=O)C1C2CC(C=C2)C1C(=O)NCCCC
InChI:   InChI=1/C13H19NO3/c1-2-3-6-14-12(15)10-8-4-5-9(7-8)11(10)13(16)17/h4-5,8-11H,2-3,6-7H2,1H3,(H,14,15)(H,16,17)/t8-,9+,10+,11+/m1/s1

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Potential Energy
Epot(MMFF94)=29.935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.299 g/mol  logS: -1.14779  SlogP: 1.4256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709684  Sterimol/B1: 3.43909  Sterimol/B2: 3.4869  Sterimol/B3: 4.56016
  Sterimol/B4: 4.60598  Sterimol/L: 14.7715 
 
 Surface and Volume Properties
  Accessible surface: 474.024  Positive charged surface: 341.202  Negative charged surface: 132.822  Volume: 238.5
  Hydrophobic surface: 311.63  Hydrophilic surface: 162.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03937828
SPECS-ZINC04164442