MMsINC Database Search


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MMsINC code: MMs00845159

Type: Ionized
Formula: C₁₄H₁₂NO₃-

SMILES:

O=C1C=C(N(C(=C1)C)c1ccc(cc1)C(=O)[O-])C

InChI:

InChI=1/C14H13NO3/c1-9-7-13(16)8-10(2)15(9)12-5-3-11(4-6-12)14(17)18/h3-8H,1-2H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8053 kcal/mol

Physical Properties
Molecular Weight: 242.254 g/mol	logS: -3.17979	SlogP: 1.2468	Reactive groups: 1

Topological Properties
Globularity: 0.134287	Sterimol/B1: 2.35026	Sterimol/B2: 3.63834	Sterimol/B3: 3.63991
Sterimol/B4: 7.40676	Sterimol/L: 13.9277

Surface and Volume Properties
Accessible surface: 442.483	Positive charged surface: 219.721	Negative charged surface: 222.762	Volume: 232.75
Hydrophobic surface: 303.497	Hydrophilic surface: 138.986

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00845158
CHEMDIV-ZINC00240029