MMsINC Database Search


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MMsINC code: MMs02816882

Type: Neutral
Formula: C₁₆H₁₃NO₂

SMILES:

O(C)c1cc2c(nc(cc2)-c2ccc(O)cc2)cc1

InChI:

InChI=1/C16H13NO2/c1-19-14-7-9-16-12(10-14)4-8-15(17-16)11-2-5-13(18)6-3-11/h2-10,18H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2986 kcal/mol

Physical Properties
Molecular Weight: 251.285 g/mol	logS: -4.05703	SlogP: 3.616	Reactive groups: 0

Topological Properties
Globularity: 0.00438142	Sterimol/B1: 2.36576	Sterimol/B2: 2.38411	Sterimol/B3: 3.56129
Sterimol/B4: 5.17192	Sterimol/L: 16.8889

Surface and Volume Properties
Accessible surface: 485.965	Positive charged surface: 287.814	Negative charged surface: 187.08	Volume: 245.5
Hydrophobic surface: 403.873	Hydrophilic surface: 82.092

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.