MMsINC Database Search


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MMsINC code: MMs00614059

Type: Neutral
Formula: C₁₇H₁₅NO₅

SMILES:

O(C(=O)C)c1ccc(cc1)C(=O)Nc1cccc(C(O)=O)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.344 kcal/mol

Physical Properties
Molecular Weight: 313.309 g/mol	logS: -3.83826	SlogP: 2.87082	Reactive groups: 0

Topological Properties
Globularity: 0.021075	Sterimol/B1: 2.27943	Sterimol/B2: 3.02189	Sterimol/B3: 3.28449
Sterimol/B4: 6.55808	Sterimol/L: 18.2502

Surface and Volume Properties
Accessible surface: 544.474	Positive charged surface: 305.339	Negative charged surface: 239.136	Volume: 285.25
Hydrophobic surface: 386.82	Hydrophilic surface: 157.654

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

MMs00614060
CHEMBRIDGE-ZINC00434715