MMsINC Database Search


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MMsINC code: MMs00477644

Type: Neutral
Formula: C₁₁H₁₁NO₄

SMILES:

O(C)C=1C(=O)Nc2c(cccc2OC)C=1O

InChI:

InChI=1/C11H11NO4/c1-15-7-5-3-4-6-8(7)12-11(14)10(16-2)9(6)13/h3-5H,1-2H3,(H2,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9071 kcal/mol

Physical Properties
Molecular Weight: 221.212 g/mol	logS: -2.02606	SlogP: 1.5203	Reactive groups: 0

Topological Properties
Globularity: 0.0258282	Sterimol/B1: 2.6489	Sterimol/B2: 2.73927	Sterimol/B3: 2.80123
Sterimol/B4: 6.04704	Sterimol/L: 12.8759

Surface and Volume Properties
Accessible surface: 404.299	Positive charged surface: 300.003	Negative charged surface: 104.296	Volume: 200
Hydrophobic surface: 293.379	Hydrophilic surface: 110.92

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.