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CHEMDIV-ZINC02499372

 MMsINC code: MMs00882146
Type: Neutral
Formula: C18H25NO5
SMILES:   O=C1c2c([nH]c(C(OCCCCC)=O)c2C)CC(C)C1C(OC)=O
InChI:   InChI=1/C18H25NO5/c1-5-6-7-8-24-18(22)15-11(3)14-12(19-15)9-10(2)13(16(14)20)17(21)23-4/h10,13,19H,5-9H2,1-4H3/t10-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.2899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.4 g/mol  logS: -3.60598  SlogP: 2.83419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0957137  Sterimol/B1: 3.7978  Sterimol/B2: 4.95566  Sterimol/B3: 5.02547
  Sterimol/B4: 5.26343  Sterimol/L: 18.1421 
 
 Surface and Volume Properties
  Accessible surface: 630.085  Positive charged surface: 472.436  Negative charged surface: 157.649  Volume: 330.25
  Hydrophobic surface: 472.861  Hydrophilic surface: 157.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.