MMsINC Database Search


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MMsINC code: MMs02358730

Type: Neutral
Formula: C₁₇H₁₅NO₅

SMILES:

OC(=O)c1cc(ccc1C(=O)Nc1cc(ccc1C)C)C(O)=O

InChI:

InChI=1/C17H15NO5/c1-9-3-4-10(2)14(7-9)18-15(19)12-6-5-11(16(20)21)8-13(12)17(22)23/h3-8H,1-2H3,(H,18,19)(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9091 kcal/mol

Physical Properties
Molecular Weight: 313.309 g/mol	logS: -3.92806	SlogP: 2.95214	Reactive groups: 0

Topological Properties
Globularity: 0.140732	Sterimol/B1: 2.14038	Sterimol/B2: 3.00962	Sterimol/B3: 6.31783
Sterimol/B4: 7.15984	Sterimol/L: 15.9695

Surface and Volume Properties
Accessible surface: 543.917	Positive charged surface: 315.657	Negative charged surface: 228.26	Volume: 283.25
Hydrophobic surface: 345.574	Hydrophilic surface: 198.343

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs02358731
NCID-ZINC01738170