MMsINC Database Search


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MMsINC code: MMs00263575

Type: Ionized
Formula: C₁₈H₁₄NO₃-

SMILES:

O=C(N\C(=C/C=C/c1ccccc1)\C(=O)[O-])c1ccccc1

InChI:

InChI=1/C18H15NO3/c20-17(15-11-5-2-6-12-15)19-16(18(21)22)13-7-10-14-8-3-1-4-9-14/h1-13H,(H,19,20)(H,21,22)/p-1/b10-7+,16-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9198 kcal/mol

Physical Properties
Molecular Weight: 292.314 g/mol	logS: -4.94584	SlogP: 1.7636	Reactive groups: 0

Topological Properties
Globularity: 0.0534468	Sterimol/B1: 3.03506	Sterimol/B2: 3.12184	Sterimol/B3: 3.66083
Sterimol/B4: 8.32546	Sterimol/L: 15.4712

Surface and Volume Properties
Accessible surface: 575.03	Positive charged surface: 264.357	Negative charged surface: 310.672	Volume: 289.5
Hydrophobic surface: 459.244	Hydrophilic surface: 115.786

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

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Parent related molecule:

MMs00263574
ASINEX-ZINC02083231