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NCID-ZINC04743115

 MMsINC code: MMs02399396
Type: Neutral
Formula: C19H28O3
SMILES:   OC1CC(O)C2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C
InChI:   InChI=1/C19H28O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)16(22)10-15(21)17(13)19/h9,13-17,21-22H,3-8,10H2,1-2H3/t13-,14+,15+,16+,17-,18+,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.43 g/mol  logS: -3.74631  SlogP: 2.85  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.136478  Sterimol/B1: 1.98064  Sterimol/B2: 3.66004  Sterimol/B3: 5.08429
  Sterimol/B4: 5.36561  Sterimol/L: 14.116 
 
 Surface and Volume Properties
  Accessible surface: 491.254  Positive charged surface: 348.985  Negative charged surface: 142.268  Volume: 303.375
  Hydrophobic surface: 333.574  Hydrophilic surface: 157.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.