MMsINC Database Search


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MMsINC code: MMs03218109

Type: Neutral
Formula: C₁₃H₁₁NO₂

SMILES:

OC1c2c(-c3ncccc3C1O)cccc2

InChI:

InChI=1/C13H11NO2/c15-12-9-5-2-1-4-8(9)11-10(13(12)16)6-3-7-14-11/h1-7,12-13,15-16H/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9525 kcal/mol

Physical Properties
Molecular Weight: 213.236 g/mol	logS: -2.2128	SlogP: 2.02	Reactive groups: 0

Topological Properties
Globularity: 0.115187	Sterimol/B1: 2.62439	Sterimol/B2: 3.37534	Sterimol/B3: 3.87112
Sterimol/B4: 5.91611	Sterimol/L: 12.0768

Surface and Volume Properties
Accessible surface: 400.173	Positive charged surface: 251.942	Negative charged surface: 143.76	Volume: 200.75
Hydrophobic surface: 299.527	Hydrophilic surface: 100.646

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.