MMsINC Database Search


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MMsINC code: MMs02257248

Type: Neutral
Formula: C₉H₁₁NO₃

SMILES:

Oc1cc(O)ccc1CCC(=O)N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.405 kcal/mol

Physical Properties
Molecular Weight: 181.191 g/mol	logS: -0.85649	SlogP: 0.51567	Reactive groups: 0

Topological Properties
Globularity: 0.101031	Sterimol/B1: 2.42091	Sterimol/B2: 2.88337	Sterimol/B3: 3.31398
Sterimol/B4: 5.37631	Sterimol/L: 12.7422

Surface and Volume Properties
Accessible surface: 379.803	Positive charged surface: 245.892	Negative charged surface: 133.91	Volume: 169.125
Hydrophobic surface: 178.833	Hydrophilic surface: 200.97

Pharmacophoric Properties
Hydrogen bond donors: 3	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.