MMsINC Database Search


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MMsINC code: MMs00774291

Type: Neutral
Formula: C₁₇H₁₅NO₅

SMILES:

OC(=O)c1cc(cc(NC(=O)c2cc(C)c(cc2)C)c1)C(O)=O

InChI:

InChI=1/C17H15NO5/c1-9-3-4-11(5-10(9)2)15(19)18-14-7-12(16(20)21)6-13(8-14)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)=75.7501 kcal/mol

Physical Properties
Molecular Weight: 313.309 g/mol	logS: -4.24151	SlogP: 2.95214	Reactive groups: 0

Topological Properties
Globularity: 0.0214404	Sterimol/B1: 2.3501	Sterimol/B2: 3.67965	Sterimol/B3: 4.14075
Sterimol/B4: 6.10633	Sterimol/L: 16.4133

Surface and Volume Properties
Accessible surface: 559.181	Positive charged surface: 311.093	Negative charged surface: 248.089	Volume: 283.5
Hydrophobic surface: 327.25	Hydrophilic surface: 231.931

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

MMs00774292
CHEMBRIDGE-ZINC04649225