MMsINC Database Search


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MMsINC code: MMs00623107

Type: Ionized
Formula: C₁₇H₁₂NO₄-

SMILES:

O=C1N(C(C)c2ccccc2)C(=O)c2c1cc(cc2)C(=O)[O-]

InChI:

InChI=1/C17H13NO4/c1-10(11-5-3-2-4-6-11)18-15(19)13-8-7-12(17(21)22)9-14(13)16(18)20/h2-10H,1H3,(H,21,22)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2268 kcal/mol

Physical Properties
Molecular Weight: 294.286 g/mol	logS: -4.25969	SlogP: 1.5028	Reactive groups: 0

Topological Properties
Globularity: 0.168756	Sterimol/B1: 2.00588	Sterimol/B2: 2.9221	Sterimol/B3: 5.16043
Sterimol/B4: 7.02655	Sterimol/L: 14.6256

Surface and Volume Properties
Accessible surface: 495.106	Positive charged surface: 241.251	Negative charged surface: 253.855	Volume: 270.25
Hydrophobic surface: 332.024	Hydrophilic surface: 163.082

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00623106
CHEMBRIDGE-ZINC00461625