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ENAMINE-ZINC02638523

 MMsINC code: MMs01267300
Type: Ionized
Formula: C20H31ClNO2+
SMILES:   Clc1ccc(cc1)COCC(O)C[NH2+]C1CC2CCC1(C)C2(C)C
InChI:   InChI=1/C20H30ClNO2/c1-19(2)15-8-9-20(19,3)18(10-15)22-11-17(23)13-24-12-14-4-6-16(21)7-5-14/h4-7,15,17-18,22-23H,8-13H2,1-3H3/p+1/t15-,17-,18+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.926 g/mol  logS: -4.57846  SlogP: 3.2621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711602  Sterimol/B1: 2.23097  Sterimol/B2: 3.77042  Sterimol/B3: 4.17124
  Sterimol/B4: 5.69293  Sterimol/L: 19.8347 
 
 Surface and Volume Properties
  Accessible surface: 641.303  Positive charged surface: 429.035  Negative charged surface: 212.268  Volume: 364
  Hydrophobic surface: 552.592  Hydrophilic surface: 88.711
 
 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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Parent related molecule:


MMs01267299
ENAMINE-ZINC02638523