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AURORAFEINCHEMIE-ZINC00001146

 MMsINC code: MMs00445466
Type: Neutral
Formula: C13H16O3
SMILES:   OC1(CCCCC1C(O)=O)c1ccccc1
InChI:   InChI=1/C13H16O3/c14-12(15)11-8-4-5-9-13(11,16)10-6-2-1-3-7-10/h1-3,6-7,11,16H,4-5,8-9H2,(H,14,15)/t11-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.0905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.268 g/mol  logS: -2.17759  SlogP: 2.4605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201118  Sterimol/B1: 3.05185  Sterimol/B2: 3.84906  Sterimol/B3: 3.91754
  Sterimol/B4: 5.3996  Sterimol/L: 12.0677 
 
 Surface and Volume Properties
  Accessible surface: 410.864  Positive charged surface: 267.253  Negative charged surface: 143.611  Volume: 214.625
  Hydrophobic surface: 312.15  Hydrophilic surface: 98.714
 
 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


MMs00445467
AURORAFEINCHEMIE-ZINC00001146