MMsINC Database Search


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MMsINC code: MMs03189896

Type: Neutral
Formula: C₉H₁₁NO₃

SMILES:

Oc1ccc(cc1)C(N)C(OC)=O

InChI:

InChI=1/C9H11NO3/c1-13-9(12)8(10)6-2-4-7(11)5-3-6/h2-5,8,11H,10H2,1H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9807 kcal/mol

Physical Properties
Molecular Weight: 181.191 g/mol	logS: -1.09602	SlogP: 0.6605	Reactive groups: 0

Topological Properties
Globularity: 0.167391	Sterimol/B1: 2.50118	Sterimol/B2: 2.76708	Sterimol/B3: 4.12041
Sterimol/B4: 5.8592	Sterimol/L: 12.0013

Surface and Volume Properties
Accessible surface: 385.8	Positive charged surface: 263.097	Negative charged surface: 122.703	Volume: 174.125
Hydrophobic surface: 248.465	Hydrophilic surface: 137.335

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.