MMsINC Database Search


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MMsINC code: MMs02221818

Type: Neutral
Formula: C₉H₉NO₃

SMILES:

OC(=O)C(=O)c1ccccc1NC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3035 kcal/mol

Physical Properties
Molecular Weight: 179.175 g/mol	logS: -1.48209	SlogP: 0.9956	Reactive groups: 0

Topological Properties
Globularity: 0.0146243	Sterimol/B1: 2.30678	Sterimol/B2: 2.43277	Sterimol/B3: 2.5606
Sterimol/B4: 6.68508	Sterimol/L: 10.8539

Surface and Volume Properties
Accessible surface: 359.233	Positive charged surface: 228.238	Negative charged surface: 130.994	Volume: 164
Hydrophobic surface: 224.128	Hydrophilic surface: 135.105

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02221819
NCID-ZINC01558926