MMsINC Database Search


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MMsINC code: MMs03448442

Type: Neutral
Formula: C₁₂H₁₁NO₃

SMILES:

Oc1cc(ccc1)\C=C(/C#N)\C(OCC)=O

InChI:

InChI=1/C12H11NO3/c1-2-16-12(15)10(8-13)6-9-4-3-5-11(14)7-9/h3-7,14H,2H2,1H3/b10-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7496 kcal/mol

Physical Properties
Molecular Weight: 217.224 g/mol	logS: -2.62465	SlogP: 1.86228	Reactive groups: 0

Topological Properties
Globularity: 0.0925552	Sterimol/B1: 2.77997	Sterimol/B2: 3.40851	Sterimol/B3: 3.62697
Sterimol/B4: 6.69306	Sterimol/L: 12.422

Surface and Volume Properties
Accessible surface: 446.625	Positive charged surface: 270.872	Negative charged surface: 175.754	Volume: 208.375
Hydrophobic surface: 278.249	Hydrophilic surface: 168.376

Pharmacophoric Properties
Hydrogen bond donors: 1	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.