MMsINC Database Search


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MMsINC code: MMs01200868

Type: Neutral
Formula: C₁₄H₁₁NO₂

SMILES:

o1c2c(nc1-c1cccc(C)c1O)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.947 kcal/mol

Physical Properties
Molecular Weight: 225.247 g/mol	logS: -4.49907	SlogP: 3.50882	Reactive groups: 0

Topological Properties
Globularity: 0.00664954	Sterimol/B1: 2.07332	Sterimol/B2: 2.5035	Sterimol/B3: 2.56577
Sterimol/B4: 6.03452	Sterimol/L: 14.0492

Surface and Volume Properties
Accessible surface: 440.968	Positive charged surface: 260.013	Negative charged surface: 180.955	Volume: 216.125
Hydrophobic surface: 374.133	Hydrophilic surface: 66.835

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.