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AURORAFEINCHEMIE-ZINC04073619

 MMsINC code: MMs00466491
Type: Neutral
Formula: C18H29NO3
SMILES:   O1C2C(CC3C(C2)(CCCC3=C)C)C(CNCCCO)C1=O
InChI:   InChI=1/C18H29NO3/c1-12-5-3-6-18(2)10-16-13(9-15(12)18)14(17(21)22-16)11-19-7-4-8-20/h13-16,19-20H,1,3-11H2,2H3/t13-,14-,15+,16-,18-/m1/s1

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Potential Energy
Epot(MMFF94)=74.3806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.434 g/mol  logS: -3.15431  SlogP: 2.2726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576689  Sterimol/B1: 2.54782  Sterimol/B2: 3.60745  Sterimol/B3: 4.74024
  Sterimol/B4: 5.58884  Sterimol/L: 18.4067 
 
 Surface and Volume Properties
  Accessible surface: 560.761  Positive charged surface: 422.544  Negative charged surface: 138.217  Volume: 313.125
  Hydrophobic surface: 405.253  Hydrophilic surface: 155.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00466492
AURORAFEINCHEMIE-ZINC04073619