MMsINC Database Search


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MMsINC code: MMs03406745

Type: Neutral
Formula: C₉H₁₁NO₃

SMILES:

O(C)c1cc(O)c(cc1N)C(=O)C

InChI:

InChI=1/C9H11NO3/c1-5(11)6-3-7(10)9(13-2)4-8(6)12/h3-4,12H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4779 kcal/mol

Physical Properties
Molecular Weight: 181.191 g/mol	logS: -1.10646	SlogP: 1.1856	Reactive groups: 0

Topological Properties
Globularity: 0.023042	Sterimol/B1: 2.34397	Sterimol/B2: 2.5008	Sterimol/B3: 4.37389
Sterimol/B4: 4.75707	Sterimol/L: 12.2983

Surface and Volume Properties
Accessible surface: 371.948	Positive charged surface: 270.078	Negative charged surface: 101.87	Volume: 169.75
Hydrophobic surface: 231.89	Hydrophilic surface: 140.058

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.