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PUBCHEM-ZINC03637859

 MMsINC code: MMs03030246
Type: Ionized
Formula: C17H26NO+
SMILES:   Oc1cc(ccc1)C1(CCC[NH+](C1)CC=C)CCC
InChI:   InChI=1/C17H25NO/c1-3-9-17(15-7-5-8-16(19)13-15)10-6-12-18(14-17)11-4-2/h4-5,7-8,13,19H,2-3,6,9-12,14H2,1H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.7535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.401 g/mol  logS: -3.08684  SlogP: 2.2948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209971  Sterimol/B1: 2.11024  Sterimol/B2: 4.15516  Sterimol/B3: 4.7041
  Sterimol/B4: 7.35082  Sterimol/L: 15.3909 
 
 Surface and Volume Properties
  Accessible surface: 530.057  Positive charged surface: 375.775  Negative charged surface: 154.282  Volume: 293.75
  Hydrophobic surface: 403.911  Hydrophilic surface: 126.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03030245
PUBCHEM-ZINC03637859