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NCID-ZINC05064234

 MMsINC code: MMs02435641
Type: Neutral
Formula: C19H24O4
SMILES:   o1c2C3CCC4(C(CCC=C4CO)C3(CCc2cc1)C)C(O)=O
InChI:   InChI=1/C19H24O4/c1-18-8-5-12-7-10-23-16(12)14(18)6-9-19(17(21)22)13(11-20)3-2-4-15(18)19/h3,7,10,14-15,20H,2,4-6,8-9,11H2,1H3,(H,21,22)/t14-,15+,18+,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.397 g/mol  logS: -3.76457  SlogP: 3.50917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179188  Sterimol/B1: 2.54385  Sterimol/B2: 2.61919  Sterimol/B3: 5.70264
  Sterimol/B4: 6.05779  Sterimol/L: 14.3704 
 
 Surface and Volume Properties
  Accessible surface: 491.044  Positive charged surface: 339.714  Negative charged surface: 151.329  Volume: 297.625
  Hydrophobic surface: 347.2  Hydrophilic surface: 143.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02435642
NCID-ZINC05064234