MMsINC Database Search


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MMsINC code: MMs00774583

Type: Ionized
Formula: C₁₅H₁₂NO₄-

SMILES:

o1c(ccc1\C=C(\NC(=O)c1ccccc1)/C(=O)[O-])C

InChI:

InChI=1/C15H13NO4/c1-10-7-8-12(20-10)9-13(15(18)19)16-14(17)11-5-3-2-4-6-11/h2-9H,1H3,(H,16,17)(H,18,19)/p-1/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3944 kcal/mol

Physical Properties
Molecular Weight: 270.264 g/mol	logS: -4.19153	SlogP: 1.10882	Reactive groups: 0

Topological Properties
Globularity: 0.0262942	Sterimol/B1: 2.87129	Sterimol/B2: 3.08283	Sterimol/B3: 3.13552
Sterimol/B4: 5.27748	Sterimol/L: 16.7054

Surface and Volume Properties
Accessible surface: 516.186	Positive charged surface: 249.102	Negative charged surface: 267.084	Volume: 252.375
Hydrophobic surface: 410.335	Hydrophilic surface: 105.851

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs00774582
CHEMBRIDGE-ZINC04652979