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PUBCHEM-ZINC06482810

 MMsINC code: MMs03759186
Type: Neutral
Formula: C21H30O5
SMILES:   O1C(O)(C(=O)CCCCCCC\C=C\C\C=C\CC=C)C(OC)=CC1=O
InChI:   InChI=1/C21H30O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(22)21(24)19(25-2)17-20(23)26-21/h3,5-6,8-9,17,24H,1,4,7,10-16H2,2H3/b6-5+,9-8+/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=44.1788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.466 g/mol  logS: -7.0438  SlogP: 4.1405  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0275392  Sterimol/B1: 2.35969  Sterimol/B2: 2.54689  Sterimol/B3: 5.12983
  Sterimol/B4: 6.06922  Sterimol/L: 24.0719 
 
 Surface and Volume Properties
  Accessible surface: 748.619  Positive charged surface: 527.247  Negative charged surface: 221.372  Volume: 379
  Hydrophobic surface: 512.465  Hydrophilic surface: 236.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.