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NCID-ZINC05736022

 MMsINC code: MMs02492808
Type: Neutral
Formula: C19H25NO3
SMILES:   O(C(=O)C(O)(C(C)=C)c1ccccc1)C1C2CCN(CC2)C1C
InChI:   InChI=1/C19H25NO3/c1-13(2)19(22,16-7-5-4-6-8-16)18(21)23-17-14(3)20-11-9-15(17)10-12-20/h4-8,14-15,17,22H,1,9-12H2,2-3H3/t14-,17+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.14 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.413 g/mol  logS: -3.0799  SlogP: 2.7877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132256  Sterimol/B1: 3.20232  Sterimol/B2: 3.33831  Sterimol/B3: 4.48514
  Sterimol/B4: 7.13814  Sterimol/L: 14.5337 
 
 Surface and Volume Properties
  Accessible surface: 537.844  Positive charged surface: 363.494  Negative charged surface: 174.349  Volume: 317.625
  Hydrophobic surface: 458.024  Hydrophilic surface: 79.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02492809
NCID-ZINC05736022