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PUBCHEM-ZINC00000021

 MMsINC code: MMs02625038
Type: Neutral
Formula: C18H25NO2
SMILES:   O(C(=O)CC)C1(CCN(CC1CC=C)C)c1ccccc1
InChI:   InChI=1/C18H25NO2/c1-4-9-16-14-19(3)13-12-18(16,21-17(20)5-2)15-10-7-6-8-11-15/h4,6-8,10-11,16H,1,5,9,12-14H2,2-3H3/t16-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.403 g/mol  logS: -3.30562  SlogP: 3.6744  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.199037  Sterimol/B1: 3.23625  Sterimol/B2: 3.69562  Sterimol/B3: 4.01451
  Sterimol/B4: 8.07212  Sterimol/L: 13.1569 
 
 Surface and Volume Properties
  Accessible surface: 538.082  Positive charged surface: 380.001  Negative charged surface: 158.082  Volume: 305.875
  Hydrophobic surface: 455.775  Hydrophilic surface: 82.307
 
 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


MMs02625039
PUBCHEM-ZINC00000021