MMsINC Database Search


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MMsINC code: MMs02550572

Type: Neutral
Formula: C₁₄H₁₇NO₃

SMILES:

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

InChI:

InChI=1/C14H17NO3/c1-11(2)8-13(15-10-16)14(17)18-9-12-6-4-3-5-7-12/h3-7,11,13H,8-9H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7595 kcal/mol

Physical Properties
Molecular Weight: 247.294 g/mol	logS: -3.22682	SlogP: 2.7467	Reactive groups: 1

Topological Properties
Globularity: 0.110798	Sterimol/B1: 2.3069	Sterimol/B2: 3.16905	Sterimol/B3: 4.07015
Sterimol/B4: 7.16437	Sterimol/L: 14.0469

Surface and Volume Properties
Accessible surface: 515.47	Positive charged surface: 304.115	Negative charged surface: 211.355	Volume: 251
Hydrophobic surface: 353.412	Hydrophilic surface: 162.058

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.