MMsINC Database Search


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MMsINC code: MMs00581540

Type: Neutral
Formula: C₉H₁₁NO₃

SMILES:

O(CCN)c1cc(ccc1)C(O)=O

InChI:

InChI=1/C9H11NO3/c10-4-5-13-8-3-1-2-7(6-8)9(11)12/h1-3,6H,4-5,10H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9973 kcal/mol

Physical Properties
Molecular Weight: 181.191 g/mol	logS: -1.09602	SlogP: 0.7223	Reactive groups: 0

Topological Properties
Globularity: 0.0346619	Sterimol/B1: 2.54892	Sterimol/B2: 2.76277	Sterimol/B3: 2.95527
Sterimol/B4: 6.0591	Sterimol/L: 12.8869

Surface and Volume Properties
Accessible surface: 388.277	Positive charged surface: 259.15	Negative charged surface: 129.126	Volume: 171.875
Hydrophobic surface: 222.892	Hydrophilic surface: 165.385

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.