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MMsINC code: MMs00291624

Type: Neutral
Formula: C₁₁H₁₁NO₃

SMILES:

O(C)c1cc2cc(n(c2cc1)C)C(O)=O

InChI:

InChI=1/C11H11NO3/c1-12-9-4-3-8(15-2)5-7(9)6-10(12)11(13)14/h3-6H,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1424 kcal/mol

Physical Properties
Molecular Weight: 205.213 g/mol	logS: -1.74149	SlogP: 2.2443	Reactive groups: 0

Topological Properties
Globularity: 0.0126666	Sterimol/B1: 2.23157	Sterimol/B2: 2.38051	Sterimol/B3: 2.51282
Sterimol/B4: 6.03884	Sterimol/L: 13.919

Surface and Volume Properties
Accessible surface: 403.186	Positive charged surface: 271.048	Negative charged surface: 126.298	Volume: 194
Hydrophobic surface: 294.552	Hydrophilic surface: 108.634

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

MMs00291625
ASINEX-ZINC03881741