MMsINC Database Search


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MMsINC code: MMs01183062

Type: Neutral
Formula: C₁₇H₁₅NO₄

SMILES:

o1c2cc(ccc2nc1-c1cccc(C)c1OCC(O)=O)C

InChI:

InChI=1/C17H15NO4/c1-10-6-7-13-14(8-10)22-17(18-13)12-5-3-4-11(2)16(12)21-9-15(19)20/h3-8H,9H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6414 kcal/mol

Physical Properties
Molecular Weight: 297.31 g/mol	logS: -5.38116	SlogP: 3.57504	Reactive groups: 0

Topological Properties
Globularity: 0.0250665	Sterimol/B1: 2.7415	Sterimol/B2: 3.09285	Sterimol/B3: 4.88228
Sterimol/B4: 7.00248	Sterimol/L: 15.1928

Surface and Volume Properties
Accessible surface: 530.937	Positive charged surface: 308.926	Negative charged surface: 222.011	Volume: 277.25
Hydrophobic surface: 409.061	Hydrophilic surface: 121.876

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01183063
COMGENEX-ZINC06688197