MMsINC Database Search


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MMsINC code: MMs00279560

Type: Neutral
Formula: C₁₃H₁₃NO₃

SMILES:

O1c2c(cc(NC(=O)C(C)C)cc2)C=CC1=O

InChI:

InChI=1/C13H13NO3/c1-8(2)13(16)14-10-4-5-11-9(7-10)3-6-12(15)17-11/h3-8H,1-2H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1411 kcal/mol

Physical Properties
Molecular Weight: 231.251 g/mol	logS: -3.38399	SlogP: 2.2133	Reactive groups: 0

Topological Properties
Globularity: 0.0511966	Sterimol/B1: 2.54449	Sterimol/B2: 2.85859	Sterimol/B3: 4.08689
Sterimol/B4: 5.74027	Sterimol/L: 14.5565

Surface and Volume Properties
Accessible surface: 441.838	Positive charged surface: 259.573	Negative charged surface: 182.265	Volume: 219.375
Hydrophobic surface: 304.241	Hydrophilic surface: 137.597

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.