MMsINC Database Search


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MMsINC code: MMs01535959

Type: Neutral
Formula: C₁₀H₁₁NO₃

SMILES:

Oc1cc(ccc1NC(=O)C)C(=O)C

InChI:

InChI=1/C10H11NO3/c1-6(12)8-3-4-9(10(14)5-8)11-7(2)13/h3-5,14H,1-2H3,(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0487 kcal/mol

Physical Properties
Molecular Weight: 193.202 g/mol	logS: -1.54465	SlogP: 1.5532	Reactive groups: 0

Topological Properties
Globularity: 0.0209694	Sterimol/B1: 2.30953	Sterimol/B2: 2.35442	Sterimol/B3: 2.51519
Sterimol/B4: 5.52355	Sterimol/L: 13.0012

Surface and Volume Properties
Accessible surface: 392.803	Positive charged surface: 231.713	Negative charged surface: 161.09	Volume: 180.5
Hydrophobic surface: 258.223	Hydrophilic surface: 134.58

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.