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PUBCHEM-ZINC03602888

 MMsINC code: MMs03019521
Type: Neutral
Formula: C18H29NO
SMILES:   Oc1cc(ccc1)C1(CCN(C1)CCCCC)CCC
InChI:   InChI=1/C18H29NO/c1-3-5-6-12-19-13-11-18(15-19,10-4-2)16-8-7-9-17(20)14-16/h7-9,14,20H,3-6,10-13,15H2,1-2H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.2915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.436 g/mol  logS: -3.97265  SlogP: 4.326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0990456  Sterimol/B1: 3.43089  Sterimol/B2: 4.31147  Sterimol/B3: 4.69567
  Sterimol/B4: 5.75828  Sterimol/L: 16.3909 
 
 Surface and Volume Properties
  Accessible surface: 573.337  Positive charged surface: 429.977  Negative charged surface: 143.361  Volume: 311.25
  Hydrophobic surface: 471.684  Hydrophilic surface: 101.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03019522
PUBCHEM-ZINC03602888