MMsINC Database Search


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MMsINC code: MMs01537507

Type: Ionized
Formula: C₁₇H₁₂NO₅-

SMILES:

O=C1N(CCC(=O)[O-])C(=O)c2c3c1ccc(c3ccc2)C(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1898 kcal/mol

Physical Properties
Molecular Weight: 310.285 g/mol	logS: -4.26309	SlogP: 0.7784	Reactive groups: 0

Topological Properties
Globularity: 0.0361303	Sterimol/B1: 2.45605	Sterimol/B2: 3.39011	Sterimol/B3: 3.62244
Sterimol/B4: 6.67005	Sterimol/L: 15.9229

Surface and Volume Properties
Accessible surface: 511.754	Positive charged surface: 252.866	Negative charged surface: 246.957	Volume: 275.75
Hydrophobic surface: 319.926	Hydrophilic surface: 191.828

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:

MMs01537506
ENAMINE-ZINC04258320