MMsINC Database Search


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MMsINC code: MMs02341455

Type: Neutral
Formula: C₁₄H₉NO₃

SMILES:

o1c2c(nc1-c1cc3OCOc3cc1)cccc2

InChI:

InChI=1/C14H9NO3/c1-2-4-11-10(3-1)15-14(18-11)9-5-6-12-13(7-9)17-8-16-12/h1-7H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4915 kcal/mol

Physical Properties
Molecular Weight: 239.23 g/mol	logS: -4.65565	SlogP: 3.2235	Reactive groups: 0

Topological Properties
Globularity: 0.00517352	Sterimol/B1: 2.34257	Sterimol/B2: 2.66599	Sterimol/B3: 3.7737
Sterimol/B4: 4.52292	Sterimol/L: 15.176

Surface and Volume Properties
Accessible surface: 447.634	Positive charged surface: 266.124	Negative charged surface: 181.51	Volume: 216.625
Hydrophobic surface: 351.119	Hydrophilic surface: 96.515

Pharmacophoric Properties
Hydrogen bond donors: 0	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.