MMsINC Database Search


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MMsINC code: MMs01753825

Type: Neutral
Formula: C₁₄H₁₃NO₃

SMILES:

O1C=C(C=CC1=O)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C14H13NO3/c1-10(11-5-3-2-4-6-11)15-14(17)12-7-8-13(16)18-9-12/h2-10H,1H3,(H,15,17)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2736 kcal/mol

Physical Properties
Molecular Weight: 243.262 g/mol	logS: -3.52342	SlogP: 1.9562	Reactive groups: 0

Topological Properties
Globularity: 0.0769744	Sterimol/B1: 2.18814	Sterimol/B2: 2.30982	Sterimol/B3: 4.57429
Sterimol/B4: 6.26862	Sterimol/L: 14.4794

Surface and Volume Properties
Accessible surface: 466.244	Positive charged surface: 231.552	Negative charged surface: 234.692	Volume: 233.625
Hydrophobic surface: 342.634	Hydrophilic surface: 123.61

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.