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MMsINC code: MMs01394867

Type: Neutral
Formula: C₁₄H₁₁NO₂

SMILES:

OC(=O)Cc1cc2[nH]c3c(c2cc1)cccc3

InChI:

InChI=1/C14H11NO2/c16-14(17)8-9-5-6-11-10-3-1-2-4-12(10)15-13(11)7-9/h1-7,15H,8H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2892 kcal/mol

Physical Properties
Molecular Weight: 225.247 g/mol	logS: -3.55233	SlogP: 2.94817	Reactive groups: 0

Topological Properties
Globularity: 0.0375058	Sterimol/B1: 3.00284	Sterimol/B2: 3.16027	Sterimol/B3: 3.2289
Sterimol/B4: 4.82005	Sterimol/L: 14.5367

Surface and Volume Properties
Accessible surface: 439.222	Positive charged surface: 240.606	Negative charged surface: 187.76	Volume: 214.875
Hydrophobic surface: 322.194	Hydrophilic surface: 117.028

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01394868
ENAMINE-ZINC03359337