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ENAMINE-ZINC05831102

 MMsINC code: MMs01641925
Type: Neutral
Formula: C20H30ClNO2
SMILES:   Clc1ccc(cc1)COCC(O)CNC1CC2CCC1(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/t15-,17-,18+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.918 g/mol  logS: -4.60285  SlogP: 4.2883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660312  Sterimol/B1: 3.37222  Sterimol/B2: 4.02524  Sterimol/B3: 4.11301
  Sterimol/B4: 4.40802  Sterimol/L: 20.2114 
 
 Surface and Volume Properties
  Accessible surface: 647.113  Positive charged surface: 411.156  Negative charged surface: 235.957  Volume: 360
  Hydrophobic surface: 546.509  Hydrophilic surface: 100.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01641926
ENAMINE-ZINC05831102