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NANOSIN-ZINC04748860

 MMsINC code: MMs02211586
Type: Neutral
Formula: C18H25NO4
SMILES:   O(C)c1ccc(cc1C)C(NC(=O)C1CCCCC1)CC(O)=O
InChI:   InChI=1/C18H25NO4/c1-12-10-14(8-9-16(12)23-2)15(11-17(20)21)19-18(22)13-6-4-3-5-7-13/h8-10,13,15H,3-7,11H2,1-2H3,(H,19,22)(H,20,21)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.2091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.401 g/mol  logS: -3.47414  SlogP: 3.31142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905148  Sterimol/B1: 2.37894  Sterimol/B2: 5.24688  Sterimol/B3: 5.56107
  Sterimol/B4: 6.05246  Sterimol/L: 15.5369 
 
 Surface and Volume Properties
  Accessible surface: 594.198  Positive charged surface: 436.563  Negative charged surface: 157.634  Volume: 318.375
  Hydrophobic surface: 482.728  Hydrophilic surface: 111.47
 
 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


MMs02211587
NANOSIN-ZINC04748860