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ENAMINE-ZINC02638523

 MMsINC code: MMs01267299
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.503 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: 0.066483  Sterimol/B1: 2.05288  Sterimol/B2: 3.97701  Sterimol/B3: 3.97873
  Sterimol/B4: 5.75919  Sterimol/L: 20.234 
 
 Surface and Volume Properties
  Accessible surface: 642.361  Positive charged surface: 407.234  Negative charged surface: 235.127  Volume: 360.125
  Hydrophobic surface: 538.164  Hydrophilic surface: 104.197
 
 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


MMs01267300
ENAMINE-ZINC02638523