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PUBCHEM-ZINC05737372

 MMsINC code: MMs03366604
Type: Neutral
Formula: C15H23NO2
SMILES:   OC(=O)CC(n1c(ccc1C)C)C1CCCCC1
InChI:   InChI=1/C15H23NO2/c1-11-8-9-12(2)16(11)14(10-15(17)18)13-6-4-3-5-7-13/h8-9,13-14H,3-7,10H2,1-2H3,(H,17,18)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.3281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.354 g/mol  logS: -2.40102  SlogP: 3.79654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.353177  Sterimol/B1: 2.4603  Sterimol/B2: 4.66453  Sterimol/B3: 4.97001
  Sterimol/B4: 6.55613  Sterimol/L: 11.205 
 
 Surface and Volume Properties
  Accessible surface: 466.265  Positive charged surface: 319.072  Negative charged surface: 147.194  Volume: 263.5
  Hydrophobic surface: 384.605  Hydrophilic surface: 81.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03366605
PUBCHEM-ZINC05737372