MMsINC Database Search


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MMsINC code: MMs01114931

Type: Neutral
Formula: C₁₇H₁₅NO₄

SMILES:

Oc1ccc(cc1)\C=C(\NC(=O)c1ccccc1C)/C(O)=O

InChI:

InChI=1/C17H15NO4/c1-11-4-2-3-5-14(11)16(20)18-15(17(21)22)10-12-6-8-13(19)9-7-12/h2-10,19H,1H3,(H,18,20)(H,21,22)/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.685 kcal/mol

Physical Properties
Molecular Weight: 297.31 g/mol	logS: -3.97809	SlogP: 2.55612	Reactive groups: 0

Topological Properties
Globularity: 0.096126	Sterimol/B1: 2.46894	Sterimol/B2: 4.8634	Sterimol/B3: 5.58302
Sterimol/B4: 5.72431	Sterimol/L: 13.3716

Surface and Volume Properties
Accessible surface: 515.232	Positive charged surface: 289.614	Negative charged surface: 225.618	Volume: 280.25
Hydrophobic surface: 356.93	Hydrophilic surface: 158.302

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01114932
CHEMSTAR-ZINC04525244