MMsINC Database Search


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MMsINC code: MMs01737952

Type: Neutral
Formula: C₁₁H₁₁NO₃

SMILES:

O(C)c1cc2c([nH]cc2C=O)cc1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7903 kcal/mol

Physical Properties
Molecular Weight: 205.213 g/mol	logS: -1.78165	SlogP: 1.9976	Reactive groups: 1

Topological Properties
Globularity: 0.0197795	Sterimol/B1: 2.35258	Sterimol/B2: 2.37342	Sterimol/B3: 2.37989
Sterimol/B4: 8.08176	Sterimol/L: 12.77

Surface and Volume Properties
Accessible surface: 413.504	Positive charged surface: 291.651	Negative charged surface: 115.596	Volume: 192.875
Hydrophobic surface: 280.314	Hydrophilic surface: 133.19

Pharmacophoric Properties
Hydrogen bond donors: 1	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.