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NCID-ZINC04692397

 MMsINC code: MMs02393973
Type: Neutral
Formula: C18H34O2
SMILES:   O(C(=O)C)C1CCC(CC1C(CCC)C)C(CCC)C
InChI:   InChI=1/C18H34O2/c1-6-8-13(3)16-10-11-18(20-15(5)19)17(12-16)14(4)9-7-2/h13-14,16-18H,6-12H2,1-5H3/t13-,14+,16+,17+,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.468 g/mol  logS: -6.31596  SlogP: 5.2068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113565  Sterimol/B1: 2.2511  Sterimol/B2: 3.93751  Sterimol/B3: 4.85896
  Sterimol/B4: 8.23248  Sterimol/L: 15.5902 
 
 Surface and Volume Properties
  Accessible surface: 562.67  Positive charged surface: 403.286  Negative charged surface: 159.385  Volume: 322.625
  Hydrophobic surface: 450.524  Hydrophilic surface: 112.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.