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PUBCHEM-ZINC05966652

 MMsINC code: MMs03466435
Type: Neutral
Formula: C18H25NO2
SMILES:   O(C)c1cc2c(cc1)C(O)C1N(CCC23C1CCCC3)C
InChI:   InChI=1/C18H25NO2/c1-19-10-9-18-8-4-3-5-14(18)16(19)17(20)13-7-6-12(21-2)11-15(13)18/h6-7,11,14,16-17,20H,3-5,8-10H2,1-2H3/t14-,16-,17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.403 g/mol  logS: -3.36037  SlogP: 2.9698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.337144  Sterimol/B1: 2.00893  Sterimol/B2: 3.96341  Sterimol/B3: 4.86736
  Sterimol/B4: 8.34028  Sterimol/L: 12.728 
 
 Surface and Volume Properties
  Accessible surface: 482.422  Positive charged surface: 400.81  Negative charged surface: 81.6124  Volume: 289.375
  Hydrophobic surface: 436.55  Hydrophilic surface: 45.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03466436
PUBCHEM-ZINC05966652