MMsINC Database Search


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MMsINC code: MMs02550576

Type: Neutral
Formula: C₁₁H₁₁NO₃

SMILES:

O(Cc1ccccc1)C(=O)C(N=C=O)C

InChI:

InChI=1/C11H11NO3/c1-9(12-8-13)11(14)15-7-10-5-3-2-4-6-10/h2-6,9H,7H2,1H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9997 kcal/mol

Physical Properties
Molecular Weight: 205.213 g/mol	logS: -1.99461	SlogP: 1.7205	Reactive groups: 1

Topological Properties
Globularity: 0.0855287	Sterimol/B1: 2.07191	Sterimol/B2: 2.26819	Sterimol/B3: 4.17135
Sterimol/B4: 5.27658	Sterimol/L: 14.3453

Surface and Volume Properties
Accessible surface: 434.429	Positive charged surface: 251.666	Negative charged surface: 182.763	Volume: 200.25
Hydrophobic surface: 284.949	Hydrophilic surface: 149.48

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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: no related molecules available.