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PUBCHEM-ZINC06382373

 MMsINC code: MMs03697266
Type: Neutral
Formula: C19H30ClNO
SMILES:   Clc1cc(ccc1)C(O)(CCN(CC)CC)C1CCCCC1
InChI:   InChI=1/C19H30ClNO/c1-3-21(4-2)14-13-19(22,16-9-6-5-7-10-16)17-11-8-12-18(20)15-17/h8,11-12,15-16,22H,3-7,9-10,13-14H2,1-2H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.908 g/mol  logS: -4.81864  SlogP: 5.1513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198208  Sterimol/B1: 2.49988  Sterimol/B2: 4.01617  Sterimol/B3: 6.21531
  Sterimol/B4: 7.99805  Sterimol/L: 13.5994 
 
 Surface and Volume Properties
  Accessible surface: 598.18  Positive charged surface: 393.745  Negative charged surface: 204.435  Volume: 337.625
  Hydrophobic surface: 533.206  Hydrophilic surface: 64.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03697267
PUBCHEM-ZINC06382373