MMsINC Database Search


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MMsINC code: MMs02658579

Type: Neutral
Formula: C₁₄H₉NO₃

SMILES:

O1c2c(OC1)cc1c(c3cc(O)ccc3nc1)c2

InChI:

InChI=1/C14H9NO3/c16-9-1-2-12-11(4-9)10-5-14-13(17-7-18-14)3-8(10)6-15-12/h1-6,16H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4947 kcal/mol

Physical Properties
Molecular Weight: 239.23 g/mol	logS: -3.44445	SlogP: 2.8223	Reactive groups: 0

Topological Properties
Globularity: 0.0100126	Sterimol/B1: 2.26798	Sterimol/B2: 2.7512	Sterimol/B3: 4.15562
Sterimol/B4: 5.08235	Sterimol/L: 13.5436

Surface and Volume Properties
Accessible surface: 422.86	Positive charged surface: 258.505	Negative charged surface: 147.748	Volume: 212.5
Hydrophobic surface: 295.007	Hydrophilic surface: 127.853

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.