MMsINC Database Search


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MMsINC code: MMs02223250

Type: Neutral
Formula: C₉H₁₁NO₃

SMILES:

O(Cc1ccccc1)C(=O)CNO

InChI:

InChI=1/C9H11NO3/c11-9(6-10-12)13-7-8-4-2-1-3-5-8/h1-5,10,12H,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.894 kcal/mol

Physical Properties
Molecular Weight: 181.191 g/mol	logS: -1.26136	SlogP: 0.975	Reactive groups: 1

Topological Properties
Globularity: 0.0665815	Sterimol/B1: 2.16324	Sterimol/B2: 3.61345	Sterimol/B3: 3.6335
Sterimol/B4: 3.94868	Sterimol/L: 14.3403

Surface and Volume Properties
Accessible surface: 406.89	Positive charged surface: 249.575	Negative charged surface: 157.316	Volume: 173.875
Hydrophobic surface: 270.454	Hydrophilic surface: 136.436

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.