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NCID-ZINC04769274

 MMsINC code: MMs02402015
Type: Neutral
Formula: C18H23NO4
SMILES:   OC1CCC2C3C(CCC12C)c1cc([N+](=O)[O-])c(O)cc1CC3
InChI:   InChI=1/C18H23NO4/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-16(20)15(19(22)23)9-13(10)11/h8-9,11-12,14,17,20-21H,2-7H2,1H3/t11-,12+,14-,17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.385 g/mol  logS: -5.00862  SlogP: 3.51737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0807998  Sterimol/B1: 1.969  Sterimol/B2: 4.2384  Sterimol/B3: 4.7859
  Sterimol/B4: 5.50921  Sterimol/L: 14.7631 
 
 Surface and Volume Properties
  Accessible surface: 509.832  Positive charged surface: 329.803  Negative charged surface: 180.028  Volume: 296.125
  Hydrophobic surface: 333.272  Hydrophilic surface: 176.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.