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IFLAB-ZINC04276571

 MMsINC code: MMs02035013
Type: Neutral
Formula: C17H27NO2
SMILES:   O(CC(O)CN1C(CCCC1C)C)c1cc(ccc1)C
InChI:   InChI=1/C17H27NO2/c1-13-6-4-9-17(10-13)20-12-16(19)11-18-14(2)7-5-8-15(18)3/h4,6,9-10,14-16,19H,5,7-8,11-12H2,1-3H3/t14-,15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.4 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.408 g/mol  logS: -3.0131  SlogP: 2.99762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062887  Sterimol/B1: 2.60973  Sterimol/B2: 3.11955  Sterimol/B3: 4.62814
  Sterimol/B4: 5.63822  Sterimol/L: 17.1001 
 
 Surface and Volume Properties
  Accessible surface: 549.893  Positive charged surface: 384.37  Negative charged surface: 165.523  Volume: 299.625
  Hydrophobic surface: 479.587  Hydrophilic surface: 70.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02035014
IFLAB-ZINC04276571