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MDPI-ZINC03852127

 MMsINC code: MMs02183704
Type: Neutral
Formula: C17H19NO4
SMILES:   O1CC2(C3CC(C2)C=C3)COC1(C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C17H19NO4/c1-16(13-4-6-15(7-5-13)18(19)20)21-10-17(11-22-16)9-12-2-3-14(17)8-12/h2-7,12,14H,8-11H2,1H3/t12-,14+,16-,17+/m1/s1

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Potential Energy
Epot(MMFF94)=112.03 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.342 g/mol  logS: -4.26375  SlogP: 3.7082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136019  Sterimol/B1: 2.26496  Sterimol/B2: 2.44145  Sterimol/B3: 4.97874
  Sterimol/B4: 6.33503  Sterimol/L: 15.4397 
 
 Surface and Volume Properties
  Accessible surface: 509.606  Positive charged surface: 303.867  Negative charged surface: 205.74  Volume: 281.625
  Hydrophobic surface: 383.166  Hydrophilic surface: 126.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.