MMsINC Database Search


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MMsINC code: MMs00502196

Type: Ionized
Formula: C₁₇H₁₂NO₅-

SMILES:

O(C)c1ccc(cc1)CN1C(=O)c2c(ccc(c2)C(=O)[O-])C1=O

InChI:

InChI=1/C17H13NO5/c1-23-12-5-2-10(3-6-12)9-18-15(19)13-7-4-11(17(21)22)8-14(13)16(18)20/h2-8H,9H2,1H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2802 kcal/mol

Physical Properties
Molecular Weight: 310.285 g/mol	logS: -3.98286	SlogP: 1.1213	Reactive groups: 0

Topological Properties
Globularity: 0.12541	Sterimol/B1: 2.26859	Sterimol/B2: 3.40114	Sterimol/B3: 5.14805
Sterimol/B4: 5.97323	Sterimol/L: 16.4807

Surface and Volume Properties
Accessible surface: 529.465	Positive charged surface: 292.601	Negative charged surface: 236.864	Volume: 278.625
Hydrophobic surface: 353.732	Hydrophilic surface: 175.733

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs00502195
CHEMBLOCK-ZINC00194833