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NCID-ZINC04582738

 MMsINC code: MMs02391911
Type: Neutral
Formula: C21H30O3
SMILES:   O1C2C(CC1=O)CC1C3C(CCC12C)C1(C(CC(O)CC1)=CC3)C
InChI:   InChI=1/C21H30O3/c1-20-7-5-14(22)11-13(20)3-4-15-16(20)6-8-21(2)17(15)9-12-10-18(23)24-19(12)21/h3,12,14-17,19,22H,4-11H2,1-2H3/t12-,14-,15+,16-,17+,19-,20+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.468 g/mol  logS: -4.13276  SlogP: 3.8517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138749  Sterimol/B1: 2.49991  Sterimol/B2: 2.79784  Sterimol/B3: 4.97491
  Sterimol/B4: 5.80577  Sterimol/L: 15.3544 
 
 Surface and Volume Properties
  Accessible surface: 526.092  Positive charged surface: 373.566  Negative charged surface: 152.526  Volume: 327.75
  Hydrophobic surface: 375.764  Hydrophilic surface: 150.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.