MMsINC Database Search


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MMsINC code: MMs00586592

Type: Neutral
Formula: C₁₁H₁₃NO₃

SMILES:

O(C(=O)c1cc(NC(=O)C)ccc1)CC

InChI:

InChI=1/C11H13NO3/c1-3-15-11(14)9-5-4-6-10(7-9)12-8(2)13/h4-7H,3H2,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.043 kcal/mol

Physical Properties
Molecular Weight: 207.229 g/mol	logS: -2.30327	SlogP: 1.8217	Reactive groups: 0

Topological Properties
Globularity: 0.0184517	Sterimol/B1: 2.55944	Sterimol/B2: 2.59243	Sterimol/B3: 3.20017
Sterimol/B4: 5.53944	Sterimol/L: 14.6946

Surface and Volume Properties
Accessible surface: 443.511	Positive charged surface: 281.959	Negative charged surface: 161.552	Volume: 202
Hydrophobic surface: 329.019	Hydrophilic surface: 114.492

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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: no related molecules available.