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ACDBLOCKS-ZINC03050415

 MMsINC code: MMs00001215
Type: Ionized
Formula: C10H12NO3-
SMILES:   O(CC)c1ccc(cc1)C(N)C(=O)[O-]
InChI:   InChI=1/C10H13NO3/c1-2-14-8-5-3-7(4-6-8)9(11)10(12)13/h3-6,9H,2,11H2,1H3,(H,12,13)/p-1/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.9545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.21 g/mol  logS: -1.68368  SlogP: -0.0695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560052  Sterimol/B1: 3.36301  Sterimol/B2: 3.42246  Sterimol/B3: 4.00335
  Sterimol/B4: 4.15964  Sterimol/L: 12.9431 
 
 Surface and Volume Properties
  Accessible surface: 407.45  Positive charged surface: 238.551  Negative charged surface: 168.899  Volume: 188.375
  Hydrophobic surface: 245.261  Hydrophilic surface: 162.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00001214
ACDBLOCKS-ZINC03050415