MMsINC Database Search


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MMsINC code: MMs02555138

Type: Ionized
Formula: C₁₈H₁₄NO₄-

SMILES:

O=C1N(C(=O)c2c1cc(cc2)C(=O)[O-])c1ccc(cc1)C(C)C

InChI:

InChI=1/C18H15NO4/c1-10(2)11-3-6-13(7-4-11)19-16(20)14-8-5-12(18(22)23)9-15(14)17(19)21/h3-10H,1-2H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5061 kcal/mol

Physical Properties
Molecular Weight: 308.313 g/mol	logS: -5.4928	SlogP: 1.9741	Reactive groups: 0

Topological Properties
Globularity: 0.0271787	Sterimol/B1: 2.39117	Sterimol/B2: 3.89969	Sterimol/B3: 4.70116
Sterimol/B4: 4.90642	Sterimol/L: 17.7144

Surface and Volume Properties
Accessible surface: 534.266	Positive charged surface: 279.038	Negative charged surface: 255.229	Volume: 286.5
Hydrophobic surface: 336.06	Hydrophilic surface: 198.206

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02555137
OTAVA-ZINC00435012