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VITASM-ZINC04575867

MMsINC code: MMs03953101

Type: Neutral
Formula: C20H32O3
SMILES:   O(C(CC)C(O)=O)c1ccc(cc1C(CC)(C)C)C(CC)(C)C
InChI:   InChI=1/C20H32O3/c1-8-16(18(21)22)23-17-12-11-14(19(4,5)9-2)13-15(17)20(6,7)10-3/h11-13,16H,8-10H2,1-7H3,(H,21,22)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=126.551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.473 g/mol  logS: -6.71623  SlogP: 5.3038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145224  Sterimol/B1: 2.25737  Sterimol/B2: 2.47612  Sterimol/B3: 5.44904
  Sterimol/B4: 9.42819  Sterimol/L: 14.2876 
 
 Surface and Volume Properties
  Accessible surface: 576  Positive charged surface: 382.225  Negative charged surface: 193.776  Volume: 343.75
  Hydrophobic surface: 366.935  Hydrophilic surface: 209.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules


MMs03953102
VITASM-ZINC04575867