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PUBCHEM-ZINC06581988

 MMsINC code: MMs03807915
Type: Ionized
Formula: C23H29ClNO+
SMILES:   Clc1ccc(cc1)C(O)(CC[NH+]1CC2CCC(CC2)C1)c1ccccc1
InChI:   InChI=1/C23H28ClNO/c24-22-12-10-21(11-13-22)23(26,20-4-2-1-3-5-20)14-15-25-16-18-6-7-19(17-25)9-8-18/h1-5,10-13,18-19,26H,6-9,14-17H2/p+1/t18-,19+,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.944 g/mol  logS: -4.99078  SlogP: 3.9824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122256  Sterimol/B1: 2.47882  Sterimol/B2: 3.44213  Sterimol/B3: 4.70549
  Sterimol/B4: 9.86906  Sterimol/L: 16.2404 
 
 Surface and Volume Properties
  Accessible surface: 643.414  Positive charged surface: 418.818  Negative charged surface: 224.596  Volume: 380.75
  Hydrophobic surface: 603.553  Hydrophilic surface: 39.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs03807914
PUBCHEM-ZINC06581988