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PUBCHEM-ZINC00009689

 MMsINC code: MMs02626411
Type: Ionized
Formula: C19H26NO3-
SMILES:   O=C(NC(Cc1ccccc1)C(=O)[O-])C1CCC(CC1)C(C)C
InChI:   InChI=1/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/p-1/t15-,16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.6202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.421 g/mol  logS: -5.24895  SlogP: 1.92617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128082  Sterimol/B1: 3.32104  Sterimol/B2: 4.76627  Sterimol/B3: 5.44414
  Sterimol/B4: 6.02425  Sterimol/L: 14.9524 
 
 Surface and Volume Properties
  Accessible surface: 570.675  Positive charged surface: 372.683  Negative charged surface: 197.992  Volume: 330.375
  Hydrophobic surface: 425.395  Hydrophilic surface: 145.28
 
 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:


MMs02626410
PUBCHEM-ZINC00009689