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NCID-ZINC05566596

 MMsINC code: MMs02475522
Type: Neutral
Formula: C12H20NO4P
SMILES:   P(O)(=O)(CCC1CC=CC=C1)CCC(N)C(O)=O
InChI:   InChI=1/C12H20NO4P/c13-11(12(14)15)7-9-18(16,17)8-6-10-4-2-1-3-5-10/h1-4,10-11H,5-9,13H2,(H,14,15)(H,16,17)/t10-,11-/m0/s1

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Potential Energy
Epot(MMFF94)=39.3423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.269 g/mol  logS: -0.21471  SlogP: 0.511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690895  Sterimol/B1: 3.09106  Sterimol/B2: 3.15227  Sterimol/B3: 3.84031
  Sterimol/B4: 5.31848  Sterimol/L: 15.4158 
 
 Surface and Volume Properties
  Accessible surface: 512.408  Positive charged surface: 330.943  Negative charged surface: 181.465  Volume: 256.75
  Hydrophobic surface: 276.808  Hydrophilic surface: 235.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs02475523
NCID-ZINC05566596