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ENAMINE-ZINC05185481

 MMsINC code: MMs01595480
Type: Neutral
Formula: C20H29NO3
SMILES:   O(C(=O)Cc1cc(C)c(cc1)C)CC(=O)NC1CCCC(C)C1C
InChI:   InChI=1/C20H29NO3/c1-13-8-9-17(10-15(13)3)11-20(23)24-12-19(22)21-18-7-5-6-14(2)16(18)4/h8-10,14,16,18H,5-7,11-12H2,1-4H3,(H,21,22)/t14-,16+,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.456 g/mol  logS: -5.13662  SlogP: 3.33001  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0583276  Sterimol/B1: 3.04648  Sterimol/B2: 3.61521  Sterimol/B3: 5.24461
  Sterimol/B4: 5.35565  Sterimol/L: 19.2424 
 
 Surface and Volume Properties
  Accessible surface: 643.492  Positive charged surface: 439.241  Negative charged surface: 204.25  Volume: 346.125
  Hydrophobic surface: 540.362  Hydrophilic surface: 103.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.