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ENAMINE-ZINC06939354

 MMsINC code: MMs01714504
Type: Ionized
Formula: C18H29ClNO2+
SMILES:   Clc1ccccc1COCC(O)C[NH2+]C1CCCC(C)C1C
InChI:   InChI=1/C18H28ClNO2/c1-13-6-5-9-18(14(13)2)20-10-16(21)12-22-11-15-7-3-4-8-17(15)19/h3-4,7-8,13-14,16,18,20-21H,5-6,9-12H2,1-2H3/p+1/t13-,14+,16-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.9576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.888 g/mol  logS: -3.96351  SlogP: 2.872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565854  Sterimol/B1: 3.04514  Sterimol/B2: 3.05469  Sterimol/B3: 4.4833
  Sterimol/B4: 5.46047  Sterimol/L: 19.1978 
 
 Surface and Volume Properties
  Accessible surface: 619.472  Positive charged surface: 421.131  Negative charged surface: 198.341  Volume: 336.875
  Hydrophobic surface: 538.784  Hydrophilic surface: 80.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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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MMs01714503
ENAMINE-ZINC06939354