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MDPI-ZINC04292986

 MMsINC code: MMs02187014
Type: Neutral
Formula: C25H42O4
SMILES:   OC1C2CCCCC2(C2C(C3CCC(C(CCC(OC)=O)C)C3(CC2)C)C1O)C
InChI:   InChI=1/C25H42O4/c1-15(8-11-20(26)29-4)16-9-10-17-21-18(12-14-25(16,17)3)24(2)13-6-5-7-19(24)22(27)23(21)28/h15-19,21-23,27-28H,5-14H2,1-4H3/t15-,16+,17+,18-,19-,21+,22+,23-,24+,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=216.523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.607 g/mol  logS: -7.30308  SlogP: 4.5663  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0784996  Sterimol/B1: 3.48498  Sterimol/B2: 3.51548  Sterimol/B3: 4.50517
  Sterimol/B4: 5.6045  Sterimol/L: 20.1521 
 
 Surface and Volume Properties
  Accessible surface: 637.424  Positive charged surface: 497.637  Negative charged surface: 139.786  Volume: 414.375
  Hydrophobic surface: 499.754  Hydrophilic surface: 137.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 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.