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CHEMDIV-ZINC04169085

 MMsINC code: MMs00930419
Type: Ionized
Formula: C20H30N2O4
SMILES:   OC(Cn1c2CCCCc2c2cc(ccc12)C)C[NH2+]C(C[O-])(CO)CO
InChI:   InChI=1/C20H29N2O4/c1-14-6-7-19-17(8-14)16-4-2-3-5-18(16)22(19)10-15(26)9-21-20(11-23,12-24)13-25/h6-8,15,21,23-24,26H,2-5,9-13H2,1H3/q-1/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.7576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.47 g/mol  logS: -2.13543  SlogP: 0.17306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063411  Sterimol/B1: 2.46682  Sterimol/B2: 3.5186  Sterimol/B3: 3.79551
  Sterimol/B4: 9.82531  Sterimol/L: 16.3537 
 
 Surface and Volume Properties
  Accessible surface: 637.305  Positive charged surface: 458.368  Negative charged surface: 173.766  Volume: 365.125
  Hydrophobic surface: 479.747  Hydrophilic surface: 157.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 1  Basic groups: 1
  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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Parent related molecule:


MMs00930418
CHEMDIV-ZINC04169085