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MDPI-ZINC03846847

 MMsINC code: MMs02180320
Type: Neutral
Formula: C29H38O3
SMILES:   O(C(=O)C)C1CC2CCC3C4CCC(O)(C#Cc5ccccc5)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C29H38O3/c1-20(30)32-23-12-15-27(2)22(19-23)9-10-24-25(27)13-16-28(3)26(24)14-18-29(28,31)17-11-21-7-5-4-6-8-21/h4-8,22-26,31H,9-10,12-16,18-19H2,1-3H3/t22-,23-,24-,25+,26-,27+,28-,29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.62 g/mol  logS: -7.96663  SlogP: 5.74361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145863  Sterimol/B1: 2.49815  Sterimol/B2: 3.77125  Sterimol/B3: 6.68112
  Sterimol/B4: 7.15006  Sterimol/L: 20.1581 
 
 Surface and Volume Properties
  Accessible surface: 711.327  Positive charged surface: 467.724  Negative charged surface: 243.603  Volume: 448.5
  Hydrophobic surface: 603.703  Hydrophilic surface: 107.624
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.