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PUBCHEM-ZINC03652792

 MMsINC code: MMs03034613
Type: Neutral
Formula: C18H29NO2
SMILES:   Oc1cc(ccc1)C(O)CNC(CCC1CCCCC1)C
InChI:   InChI=1/C18H29NO2/c1-14(10-11-15-6-3-2-4-7-15)19-13-18(21)16-8-5-9-17(20)12-16/h5,8-9,12,14-15,18-21H,2-4,6-7,10-11,13H2,1H3/t14-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.0837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.435 g/mol  logS: -4.40636  SlogP: 3.8597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434138  Sterimol/B1: 2.04043  Sterimol/B2: 2.86237  Sterimol/B3: 3.71033
  Sterimol/B4: 7.35808  Sterimol/L: 18.1363 
 
 Surface and Volume Properties
  Accessible surface: 589.637  Positive charged surface: 428.436  Negative charged surface: 161.201  Volume: 316
  Hydrophobic surface: 469.113  Hydrophilic surface: 120.524
 
 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


MMs03034614
PUBCHEM-ZINC03652792