MMsINC Database Search


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MMsINC code: MMs00829875

Type: Neutral
Formula: C₁₈H₁₅NO₄

SMILES:

O1c2c(ccc(NC(=O)c3ccccc3OC)c2)C(=CC1=O)C

InChI:

InChI=1/C18H15NO4/c1-11-9-17(20)23-16-10-12(7-8-13(11)16)19-18(21)14-5-3-4-6-15(14)22-2/h3-10H,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.708 kcal/mol

Physical Properties
Molecular Weight: 309.321 g/mol	logS: -5.12177	SlogP: 3.2698	Reactive groups: 0

Topological Properties
Globularity: 0.0206299	Sterimol/B1: 2.49951	Sterimol/B2: 3.44913	Sterimol/B3: 3.80992
Sterimol/B4: 6.02995	Sterimol/L: 16.5291

Surface and Volume Properties
Accessible surface: 543.389	Positive charged surface: 329.199	Negative charged surface: 214.19	Volume: 286.875
Hydrophobic surface: 441.407	Hydrophilic surface: 101.982

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.