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NCID-ZINC01632481

MMsINC code: MMs02277015

Type: Neutral
Formula: C15H20O3
SMILES:   OC1(CCCCC1(C)c1ccccc1)CC(O)=O
InChI:   InChI=1/C15H20O3/c1-14(12-7-3-2-4-8-12)9-5-6-10-15(14,18)11-13(16)17/h2-4,7-8,18H,5-6,9-11H2,1H3,(H,16,17)/t14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=75.5352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.322 g/mol  logS: -2.44083  SlogP: 2.7241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.317681  Sterimol/B1: 1.98561  Sterimol/B2: 3.8331  Sterimol/B3: 5.85601
  Sterimol/B4: 7.00435  Sterimol/L: 11.9299 
 
 Surface and Volume Properties
  Accessible surface: 443.199  Positive charged surface: 287.376  Negative charged surface: 155.823  Volume: 247
  Hydrophobic surface: 327.425  Hydrophilic surface: 115.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02277016
NCID-ZINC01632481