MMsINC Database Search


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MMsINC code: MMs00623601

Type: Neutral
Formula: C₁₇H₁₅NO₅

SMILES:

O(C(=O)CC)c1ccc(cc1)C(=O)Nc1cc(ccc1)C(O)=O

InChI:

InChI=1/C17H15NO5/c1-2-15(19)23-14-8-6-11(7-9-14)16(20)18-13-5-3-4-12(10-13)17(21)22/h3-10H,2H2,1H3,(H,18,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4357 kcal/mol

Physical Properties
Molecular Weight: 313.309 g/mol	logS: -3.87956	SlogP: 2.9525	Reactive groups: 0

Topological Properties
Globularity: 0.0236379	Sterimol/B1: 2.47194	Sterimol/B2: 3.85629	Sterimol/B3: 4.40365
Sterimol/B4: 5.17856	Sterimol/L: 18.8691

Surface and Volume Properties
Accessible surface: 568.519	Positive charged surface: 324.457	Negative charged surface: 244.063	Volume: 287.125
Hydrophobic surface: 380.342	Hydrophilic surface: 188.177

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00623602
CHEMBRIDGE-ZINC00462859