MMsINC Database Search


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MMsINC code: MMs00458078

Type: Neutral
Formula: C₁₆H₁₁NO₃

SMILES:

o1c-2c(c3c1cccc3)C(=O)Nc1cc(OC)ccc1-2

InChI:

InChI=1/C16H11NO3/c1-19-9-6-7-10-12(8-9)17-16(18)14-11-4-2-3-5-13(11)20-15(10)14/h2-8H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.782 kcal/mol

Physical Properties
Molecular Weight: 265.268 g/mol	logS: -5.60026	SlogP: 3.6741	Reactive groups: 0

Topological Properties
Globularity: 0.00361403	Sterimol/B1: 2.37413	Sterimol/B2: 2.37626	Sterimol/B3: 3.72375
Sterimol/B4: 5.57135	Sterimol/L: 15.9371

Surface and Volume Properties
Accessible surface: 468.904	Positive charged surface: 290.445	Negative charged surface: 171.933	Volume: 242.125
Hydrophobic surface: 384.791	Hydrophilic surface: 84.113

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.