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NCID-ZINC05004136

 MMsINC code: MMs02426402
Type: Neutral
Formula: C19H31NO2
SMILES:   OC1CC2CCC3C4CC(N)C(=O)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C19H31NO2/c1-18-7-5-12(21)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(20)17(19)22/h11-16,21H,3-10,20H2,1-2H3/t11-,12+,13+,14-,15+,16-,18+,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.462 g/mol  logS: -4.35605  SlogP: 2.8963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163526  Sterimol/B1: 2.3776  Sterimol/B2: 2.89535  Sterimol/B3: 4.61168
  Sterimol/B4: 6.05075  Sterimol/L: 14.4881 
 
 Surface and Volume Properties
  Accessible surface: 501.755  Positive charged surface: 367.729  Negative charged surface: 134.026  Volume: 311.75
  Hydrophobic surface: 329.729  Hydrophilic surface: 172.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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


MMs02426403
NCID-ZINC05004136