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ACDBLOCKS-ZINC02534107

 MMsINC code: MMs00000682
Type: Neutral
Formula: C15H17NO
SMILES:   Oc1cc2c(cc1C1NCCCC1)cccc2
InChI:   InChI=1/C15H17NO/c17-15-10-12-6-2-1-5-11(12)9-13(15)14-7-3-4-8-16-14/h1-2,5-6,9-10,14,16-17H,3-4,7-8H2/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.4569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.307 g/mol  logS: -3.39546  SlogP: 3.4555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601102  Sterimol/B1: 2.56543  Sterimol/B2: 2.99679  Sterimol/B3: 3.53751
  Sterimol/B4: 6.2276  Sterimol/L: 14.0283 
 
 Surface and Volume Properties
  Accessible surface: 451.027  Positive charged surface: 292.405  Negative charged surface: 147.551  Volume: 233.5
  Hydrophobic surface: 398.083  Hydrophilic surface: 52.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00000683
ACDBLOCKS-ZINC02534107