MMsINC Database Search


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MMsINC code: MMs02212790

Type: Neutral
Formula: C₉H₉NO₃

SMILES:

Oc1ccccc1C(=O)NC(=O)C

InChI:

InChI=1/C9H9NO3/c1-6(11)10-9(13)7-4-2-3-5-8(7)12/h2-5,12H,1H3,(H,10,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8391 kcal/mol

Physical Properties
Molecular Weight: 179.175 g/mol	logS: -1.56373	SlogP: 0.6685	Reactive groups: 0

Topological Properties
Globularity: 0.0122461	Sterimol/B1: 2.11434	Sterimol/B2: 2.49575	Sterimol/B3: 3.8216
Sterimol/B4: 4.60798	Sterimol/L: 12.2217

Surface and Volume Properties
Accessible surface: 365.401	Positive charged surface: 207.332	Negative charged surface: 158.069	Volume: 163.25
Hydrophobic surface: 245.436	Hydrophilic surface: 119.965

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.