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PUBCHEM-ZINC01997816

 MMsINC code: MMs02840419
Type: Neutral
Formula: C18H27NO2
SMILES:   O(C(=O)c1ccccc1)CCCN1C(CC(CC1C)C)C
InChI:   InChI=1/C18H27NO2/c1-14-12-15(2)19(16(3)13-14)10-7-11-21-18(20)17-8-5-4-6-9-17/h4-6,8-9,14-16H,7,10-13H2,1-3H3/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.419 g/mol  logS: -3.79006  SlogP: 3.7424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535313  Sterimol/B1: 2.59459  Sterimol/B2: 3.03604  Sterimol/B3: 4.67544
  Sterimol/B4: 6.21484  Sterimol/L: 18.3067 
 
 Surface and Volume Properties
  Accessible surface: 584.427  Positive charged surface: 400.251  Negative charged surface: 184.176  Volume: 310.5
  Hydrophobic surface: 489.303  Hydrophilic surface: 95.124
 
 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


MMs02840420
PUBCHEM-ZINC01997816