MMsINC Database Search


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MMsINC code: MMs00802128

Type: Ionized
Formula: C₁₇H₁₄NO₄-

SMILES:

Oc1cc(C(=O)[O-])c(NC(=O)\C=C(\C)/c2ccccc2)cc1

InChI:

InChI=1/C17H15NO4/c1-11(12-5-3-2-4-6-12)9-16(20)18-15-8-7-13(19)10-14(15)17(21)22/h2-10,19H,1H3,(H,18,20)(H,21,22)/p-1/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1162 kcal/mol

Physical Properties
Molecular Weight: 296.302 g/mol	logS: -4.05899	SlogP: 1.7977	Reactive groups: 0

Topological Properties
Globularity: 0.0463852	Sterimol/B1: 2.10333	Sterimol/B2: 3.22344	Sterimol/B3: 4.08223
Sterimol/B4: 7.66683	Sterimol/L: 16.9704

Surface and Volume Properties
Accessible surface: 532.232	Positive charged surface: 280.421	Negative charged surface: 251.811	Volume: 278.125
Hydrophobic surface: 377.342	Hydrophilic surface: 154.89

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00802127
CHEMBRIDGE-ZINC04845702