MMsINC Database Search


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MMsINC code: MMs02097008

Type: Neutral
Formula: C₉H₁₁NO₃

SMILES:

Oc1ccc(cc1N)CC(OC)=O

InChI:

InChI=1/C9H11NO3/c1-13-9(12)5-6-2-3-8(11)7(10)4-6/h2-4,11H,5,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.44 kcal/mol

Physical Properties
Molecular Weight: 181.191 g/mol	logS: -1.18701	SlogP: 0.68987	Reactive groups: 1

Topological Properties
Globularity: 0.0843384	Sterimol/B1: 2.18495	Sterimol/B2: 3.73704	Sterimol/B3: 4.12201
Sterimol/B4: 4.40375	Sterimol/L: 12.9022

Surface and Volume Properties
Accessible surface: 385.773	Positive charged surface: 283.875	Negative charged surface: 101.899	Volume: 172
Hydrophobic surface: 243.469	Hydrophilic surface: 142.304

Pharmacophoric Properties
Hydrogen bond donors: 2	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.