MMsINC Database Search


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MMsINC code: MMs01585139

Type: Neutral
Formula: C₁₇H₁₅NO₄

SMILES:

o1cccc1C(OC(C(=O)c1c2c([nH]c1C)cccc2)C)=O

InChI:

InChI=1/C17H15NO4/c1-10-15(12-6-3-4-7-13(12)18-10)16(19)11(2)22-17(20)14-8-5-9-21-14/h3-9,11,18H,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1687 kcal/mol

Physical Properties
Molecular Weight: 297.31 g/mol	logS: -4.54793	SlogP: 3.49752	Reactive groups: 0

Topological Properties
Globularity: 0.0527971	Sterimol/B1: 2.41039	Sterimol/B2: 3.5173	Sterimol/B3: 3.65193
Sterimol/B4: 7.52589	Sterimol/L: 17.1042

Surface and Volume Properties
Accessible surface: 536.15	Positive charged surface: 273.194	Negative charged surface: 260.126	Volume: 280.875
Hydrophobic surface: 416.22	Hydrophilic surface: 119.93

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.