MMsINC Database Search


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MMsINC code: MMs03418282

Type: Neutral
Formula: C₁₁H₁₁NO₃

SMILES:

O(C)c1cc2c(NC=CC2=O)cc1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1298 kcal/mol

Physical Properties
Molecular Weight: 205.213 g/mol	logS: -2.00842	SlogP: 1.8257	Reactive groups: 1

Topological Properties
Globularity: 0.0205295	Sterimol/B1: 1.969	Sterimol/B2: 2.37311	Sterimol/B3: 2.38034
Sterimol/B4: 7.57282	Sterimol/L: 10.9306

Surface and Volume Properties
Accessible surface: 402.848	Positive charged surface: 288.614	Negative charged surface: 114.234	Volume: 192
Hydrophobic surface: 320.063	Hydrophilic surface: 82.785

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.