MMsINC Database Search


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MMsINC code: MMs02996774

Type: Neutral
Formula: C₁₅H₁₃NO₄

SMILES:

Oc1cc(NC(=O)c2ccc(cc2)C)ccc1C(O)=O

InChI:

InChI=1/C15H13NO4/c1-9-2-4-10(5-3-9)14(18)16-11-6-7-12(15(19)20)13(17)8-11/h2-8,17H,1H3,(H,16,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9647 kcal/mol

Physical Properties
Molecular Weight: 271.272 g/mol	logS: -3.43624	SlogP: 2.65112	Reactive groups: 0

Topological Properties
Globularity: 0.01078	Sterimol/B1: 2.50136	Sterimol/B2: 2.58475	Sterimol/B3: 3.78852
Sterimol/B4: 4.12245	Sterimol/L: 16.8969

Surface and Volume Properties
Accessible surface: 498.268	Positive charged surface: 285.028	Negative charged surface: 213.241	Volume: 250.625
Hydrophobic surface: 327.141	Hydrophilic surface: 171.127

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

MMs02996775
PUBCHEM-ZINC03122202