MMsINC Database Search


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MMsINC code: MMs00454498

Type: Neutral
Formula: C₁₇H₁₃NO₃

SMILES:

o1c-2c(c3c1cccc3)C(=O)N(c1cc(OC)ccc1-2)C

InChI:

InChI=1/C17H13NO3/c1-18-13-9-10(20-2)7-8-11(13)16-15(17(18)19)12-5-3-4-6-14(12)21-16/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7035 kcal/mol

Physical Properties
Molecular Weight: 279.295 g/mol	logS: -5.49427	SlogP: 3.6984	Reactive groups: 0

Topological Properties
Globularity: 0.0071301	Sterimol/B1: 2.19419	Sterimol/B2: 2.37713	Sterimol/B3: 2.51335
Sterimol/B4: 7.85459	Sterimol/L: 15.8856

Surface and Volume Properties
Accessible surface: 486.232	Positive charged surface: 319.875	Negative charged surface: 160.27	Volume: 260.375
Hydrophobic surface: 433.471	Hydrophilic surface: 52.761

Pharmacophoric Properties
Hydrogen bond donors: 0	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.