MMsINC Database Search


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MMsINC code: MMs00478868

Type: Neutral
Formula: C₁₄H₁₃NO₃

SMILES:

O(C(=O)C)C=1c2c(NC(=O)C=1CC=C)cccc2

InChI:

InChI=1/C14H13NO3/c1-3-6-11-13(18-9(2)16)10-7-4-5-8-12(10)15-14(11)17/h3-5,7-8H,1,6H2,2H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2001 kcal/mol

Physical Properties
Molecular Weight: 243.262 g/mol	logS: -3.61938	SlogP: 2.489	Reactive groups: 0

Topological Properties
Globularity: 0.0693798	Sterimol/B1: 2.19946	Sterimol/B2: 2.97809	Sterimol/B3: 3.08469
Sterimol/B4: 8.55136	Sterimol/L: 12.7892

Surface and Volume Properties
Accessible surface: 448.069	Positive charged surface: 259.893	Negative charged surface: 188.176	Volume: 234.125
Hydrophobic surface: 317.809	Hydrophilic surface: 130.26

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