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NCID-ZINC04991281

 MMsINC code: MMs02425124
Type: Neutral
Formula: C21H28O3
SMILES:   OC1(CC2(CC(O)C3C(C2C1)CCC1=CC(=O)CCC13C)C)C#C
InChI:   InChI=1/C21H28O3/c1-4-21(24)10-16-15-6-5-13-9-14(22)7-8-20(13,3)18(15)17(23)11-19(16,2)12-21/h1,9,15-18,23-24H,5-8,10-12H2,2-3H3/t15-,16-,17-,18-,19+,20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.452 g/mol  logS: -4.03806  SlogP: 2.85341  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.164535  Sterimol/B1: 1.969  Sterimol/B2: 4.53528  Sterimol/B3: 4.6419
  Sterimol/B4: 5.81985  Sterimol/L: 15.2633 
 
 Surface and Volume Properties
  Accessible surface: 535.093  Positive charged surface: 332.763  Negative charged surface: 202.331  Volume: 330.625
  Hydrophobic surface: 384.59  Hydrophilic surface: 150.503
 
 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.