MMsINC Database Search


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MMsINC code: MMs02844893

Type: Neutral
Formula: C₁₃H₁₁NO₃

SMILES:

Oc1ccccc1C(OCc1cccnc1)=O

InChI:

InChI=1/C13H11NO3/c15-12-6-2-1-5-11(12)13(16)17-9-10-4-3-7-14-8-10/h1-8,15H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2855 kcal/mol

Physical Properties
Molecular Weight: 229.235 g/mol	logS: -1.91442	SlogP: 2.4106	Reactive groups: 0

Topological Properties
Globularity: 0.0597137	Sterimol/B1: 2.55463	Sterimol/B2: 3.5602	Sterimol/B3: 3.64774
Sterimol/B4: 5.95004	Sterimol/L: 14.3741

Surface and Volume Properties
Accessible surface: 455.033	Positive charged surface: 291.5	Negative charged surface: 163.533	Volume: 216.25
Hydrophobic surface: 358.978	Hydrophilic surface: 96.055

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.