MMsINC Database Search


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MMsINC code: MMs02891881

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

O(CC)C(=O)\C=C\c1cc([nH]c1C)C

InChI:

InChI=1/C11H15NO2/c1-4-14-11(13)6-5-10-7-8(2)12-9(10)3/h5-7,12H,4H2,1-3H3/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.8482 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -1.66964	SlogP: 2.20784	Reactive groups: 0

Topological Properties
Globularity: 0.0161057	Sterimol/B1: 2.50972	Sterimol/B2: 2.51192	Sterimol/B3: 3.70372
Sterimol/B4: 5.44354	Sterimol/L: 14.675

Surface and Volume Properties
Accessible surface: 451.192	Positive charged surface: 282.632	Negative charged surface: 168.56	Volume: 205.875
Hydrophobic surface: 347.333	Hydrophilic surface: 103.859

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.