MMsINC Database Search


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MMsINC code: MMs02131404

Type: Neutral
Formula: C₁₁H₁₁NO₃

SMILES:

OC(=O)\C=C/C(=O)Nc1ccccc1C

InChI:

InChI=1/C11H11NO3/c1-8-4-2-3-5-9(8)12-10(13)6-7-11(14)15/h2-7H,1H3,(H,12,13)(H,14,15)/b7-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8339 kcal/mol

Physical Properties
Molecular Weight: 205.213 g/mol	logS: -2.2491	SlogP: 1.57432	Reactive groups: 0

Topological Properties
Globularity: 0.0643472	Sterimol/B1: 2.03711	Sterimol/B2: 2.69859	Sterimol/B3: 3.59922
Sterimol/B4: 6.72792	Sterimol/L: 12.4722

Surface and Volume Properties
Accessible surface: 409.589	Positive charged surface: 232.799	Negative charged surface: 176.79	Volume: 193
Hydrophobic surface: 293.065	Hydrophilic surface: 116.524

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02131405
MAYBRIDGE-ZINC00098831