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CHEMBRIDGE-ZINC03866363

 MMsINC code: MMs00755143
Type: Ionized
Formula: C21H26NO3-
SMILES:   O=C(NC(Cc1ccccc1)C(=O)[O-])CC12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C21H27NO3/c23-19(22-18(20(24)25)9-14-4-2-1-3-5-14)13-21-10-15-6-16(11-21)8-17(7-15)12-21/h1-5,15-18H,6-13H2,(H,22,23)(H,24,25)/p-1/t15-,16+,17-,18-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.443 g/mol  logS: -6.38876  SlogP: 2.07027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124196  Sterimol/B1: 2.47574  Sterimol/B2: 3.72604  Sterimol/B3: 4.10469
  Sterimol/B4: 8.27836  Sterimol/L: 14.3696 
 
 Surface and Volume Properties
  Accessible surface: 570.493  Positive charged surface: 385.357  Negative charged surface: 185.135  Volume: 339.75
  Hydrophobic surface: 477.255  Hydrophilic surface: 93.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00755142
CHEMBRIDGE-ZINC03866363