MMsINC Database Search


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MMsINC code: MMs01244310

Type: Neutral
Formula: C₁₀H₉NO₃

SMILES:

O(CC#N)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C10H9NO3/c1-13-10(12)8-2-4-9(5-3-8)14-7-6-11/h2-5H,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3765 kcal/mol

Physical Properties
Molecular Weight: 191.186 g/mol	logS: -2.19436	SlogP: 1.37558	Reactive groups: 0

Topological Properties
Globularity: 0.0126584	Sterimol/B1: 2.37489	Sterimol/B2: 2.37522	Sterimol/B3: 2.50596
Sterimol/B4: 4.91955	Sterimol/L: 14.8632

Surface and Volume Properties
Accessible surface: 406.429	Positive charged surface: 258.82	Negative charged surface: 147.608	Volume: 182.25
Hydrophobic surface: 261.937	Hydrophilic surface: 144.492

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.