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NANOSIN-ZINC02022849

 MMsINC code: MMs02201229
Type: Neutral
Formula: C20H28O2
SMILES:   OC(=O)\C=C\c1ccc(cc1)C1CCC(CC1)CCCCC
InChI:   InChI=1/C20H28O2/c1-2-3-4-5-16-6-11-18(12-7-16)19-13-8-17(9-14-19)10-15-20(21)22/h8-10,13-16,18H,2-7,11-12H2,1H3,(H,21,22)/b15-10+/t16-,18-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.442 g/mol  logS: -7.38418  SlogP: 5.6385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376659  Sterimol/B1: 3.00653  Sterimol/B2: 3.2555  Sterimol/B3: 4.29873
  Sterimol/B4: 5.20641  Sterimol/L: 21.1119 
 
 Surface and Volume Properties
  Accessible surface: 618.73  Positive charged surface: 423.481  Negative charged surface: 195.249  Volume: 327.625
  Hydrophobic surface: 492.312  Hydrophilic surface: 126.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02201230
NANOSIN-ZINC02022849