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NCID-ZINC05618745

 MMsINC code: MMs02481075
Type: Neutral
Formula: C19H22O5
SMILES:   O1C2C=CC13C(=C2C(OCC)=O)C(O)C12CC(=C)C(O)(C1)CCC23
InChI:   InChI=1/C19H22O5/c1-3-23-16(21)13-11-4-7-19(24-11)12-5-6-18(22)9-17(12,8-10(18)2)15(20)14(13)19/h4,7,11-12,15,20,22H,2-3,5-6,8-9H2,1H3/t11-,12-,15+,17+,18+,19-/m1/s1

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Potential Energy
Epot(MMFF94)=120.919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.38 g/mol  logS: -2.85877  SlogP: 1.4055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132679  Sterimol/B1: 3.14097  Sterimol/B2: 3.27885  Sterimol/B3: 5.27485
  Sterimol/B4: 5.54795  Sterimol/L: 16.3266 
 
 Surface and Volume Properties
  Accessible surface: 547.845  Positive charged surface: 378.703  Negative charged surface: 169.142  Volume: 308.125
  Hydrophobic surface: 337.265  Hydrophilic surface: 210.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.