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CHEMBRIDGE-ZINC03864262

 MMsINC code: MMs00754980
Type: Neutral
Formula: C21H23NO5S
SMILES:   s1c2CC(CCc2c(C(OC)=O)c1NC(=O)CCCC(O)=O)c1ccccc1
InChI:   InChI=1/C21H23NO5S/c1-27-21(26)19-15-11-10-14(13-6-3-2-4-7-13)12-16(15)28-20(19)22-17(23)8-5-9-18(24)25/h2-4,6-7,14H,5,8-12H2,1H3,(H,22,23)(H,24,25)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=76.5378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.483 g/mol  logS: -4.48613  SlogP: 4.00054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343065  Sterimol/B1: 1.97758  Sterimol/B2: 3.35733  Sterimol/B3: 4.26034
  Sterimol/B4: 10.3108  Sterimol/L: 20.7117 
 
 Surface and Volume Properties
  Accessible surface: 683.86  Positive charged surface: 448.407  Negative charged surface: 235.453  Volume: 370.625
  Hydrophobic surface: 516.813  Hydrophilic surface: 167.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00754981
CHEMBRIDGE-ZINC03864262