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MDPI-ZINC04266272

 MMsINC code: MMs02185598
Type: Ionized
Formula: C17H25O3-
SMILES:   O=C1/C(/C2CCC1(C)C2(C)C)=C/C(CCCC)C(=O)[O-]
InChI:   InChI=1/C17H26O3/c1-5-6-7-11(15(19)20)10-12-13-8-9-17(4,14(12)18)16(13,2)3/h10-11,13H,5-9H2,1-4H3,(H,19,20)/p-1/b12-10+/t11-,13-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.384 g/mol  logS: -4.28455  SlogP: 2.4943  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.11981  Sterimol/B1: 3.07342  Sterimol/B2: 3.56645  Sterimol/B3: 4.62586
  Sterimol/B4: 6.04222  Sterimol/L: 14.9602 
 
 Surface and Volume Properties
  Accessible surface: 530.423  Positive charged surface: 349.048  Negative charged surface: 181.375  Volume: 294.75
  Hydrophobic surface: 360.321  Hydrophilic surface: 170.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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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Parent related molecule:


MMs02185597
MDPI-ZINC04266272