MMsINC Database Search


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MMsINC code: MMs02144674

Type: Neutral
Formula: C₁₁H₁₅NO₃

SMILES:

Oc1cc(cc(O)c1)C(=O)N(CC)CC

InChI:

InChI=1/C11H15NO3/c1-3-12(4-2)11(15)8-5-9(13)7-10(14)6-8/h5-7,13-14H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6307 kcal/mol

Physical Properties
Molecular Weight: 209.245 g/mol	logS: -1.35554	SlogP: 1.5798	Reactive groups: 0

Topological Properties
Globularity: 0.0821936	Sterimol/B1: 2.5938	Sterimol/B2: 2.79079	Sterimol/B3: 3.72414
Sterimol/B4: 5.88946	Sterimol/L: 12.1069

Surface and Volume Properties
Accessible surface: 418.115	Positive charged surface: 271.665	Negative charged surface: 146.45	Volume: 204.375
Hydrophobic surface: 247.729	Hydrophilic surface: 170.386

Pharmacophoric Properties
Hydrogen bond donors: 2	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.