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ENAMINE-ZINC07015543

 MMsINC code: MMs01720673
Type: Neutral
Formula: C20H32NO3+
SMILES:   O(CC(O)C[NH+](C)C1CCCCC1)c1ccc(cc1OC)\C=C\C
InChI:   InChI=1/C20H31NO3/c1-4-8-16-11-12-19(20(13-16)23-3)24-15-18(22)14-21(2)17-9-6-5-7-10-17/h4,8,11-13,17-18,22H,5-7,9-10,14-15H2,1-3H3/p+1/b8-4+/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.35 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.48 g/mol  logS: -4.05483  SlogP: 2.3154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618425  Sterimol/B1: 2.16544  Sterimol/B2: 4.08512  Sterimol/B3: 4.09304
  Sterimol/B4: 7.93307  Sterimol/L: 19.7544 
 
 Surface and Volume Properties
  Accessible surface: 666.269  Positive charged surface: 535.16  Negative charged surface: 131.109  Volume: 363
  Hydrophobic surface: 598.121  Hydrophilic surface: 68.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01720674
ENAMINE-ZINC07015543