MMsINC Database Search


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MMsINC code: MMs01175896

Type: Neutral
Formula: C₁₄H₁₁NO₂

SMILES:

o1c2c(nc1-c1ccccc1O)cc(cc2)C

InChI:

InChI=1/C14H11NO2/c1-9-6-7-13-11(8-9)15-14(17-13)10-4-2-3-5-12(10)16/h2-8,16H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.604 kcal/mol

Physical Properties
Molecular Weight: 225.247 g/mol	logS: -4.81252	SlogP: 3.50882	Reactive groups: 0

Topological Properties
Globularity: 0.00591522	Sterimol/B1: 2.09662	Sterimol/B2: 2.5042	Sterimol/B3: 3.19994
Sterimol/B4: 5.12639	Sterimol/L: 14.8391

Surface and Volume Properties
Accessible surface: 448.987	Positive charged surface: 262.058	Negative charged surface: 186.93	Volume: 216.5
Hydrophobic surface: 371.247	Hydrophilic surface: 77.74

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.