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IBS-ZINC02098387

 MMsINC code: MMs01784281
Type: Neutral
Formula: C19H31NO4
SMILES:   O1C2C(C(CNCCCOC)C1=O)C(O)C1(C(C2)=CCCC1C)C
InChI:   InChI=1/C19H31NO4/c1-12-6-4-7-13-10-15-16(17(21)19(12,13)2)14(18(22)24-15)11-20-8-5-9-23-3/h7,12,14-17,20-21H,4-6,8-11H2,1-3H3/t12-,14-,15+,16+,17+,19+/m0/s1

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Potential Energy
Epot(MMFF94)=91.5315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.46 g/mol  logS: -1.97001  SlogP: 1.8975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108143  Sterimol/B1: 2.13147  Sterimol/B2: 2.75946  Sterimol/B3: 5.52055
  Sterimol/B4: 8.23099  Sterimol/L: 17.526 
 
 Surface and Volume Properties
  Accessible surface: 587.186  Positive charged surface: 463.105  Negative charged surface: 124.081  Volume: 339.25
  Hydrophobic surface: 439.148  Hydrophilic surface: 148.038
 
 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


MMs01784282
IBS-ZINC02098387