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NCID-ZINC01856369

 MMsINC code: MMs02372081
Type: Neutral
Formula: C21H28O3
SMILES:   O(C)c1c2c(ccc1C(C)C)C1(C(CC2)C(C)=C(CC1)C(O)=O)C
InChI:   InChI=1/C21H28O3/c1-12(2)14-6-9-18-16(19(14)24-5)7-8-17-13(3)15(20(22)23)10-11-21(17,18)4/h6,9,12,17H,7-8,10-11H2,1-5H3,(H,22,23)/t17-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.8934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.452 g/mol  logS: -5.52108  SlogP: 4.83357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0937549  Sterimol/B1: 2.77087  Sterimol/B2: 3.69826  Sterimol/B3: 4.76529
  Sterimol/B4: 5.69452  Sterimol/L: 16.1533 
 
 Surface and Volume Properties
  Accessible surface: 564.522  Positive charged surface: 389.272  Negative charged surface: 175.25  Volume: 336.625
  Hydrophobic surface: 416.414  Hydrophilic surface: 148.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02372082
NCID-ZINC01856369