MMsINC Database Search


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MMsINC code: MMs03455152

Type: Neutral
Formula: C₁₀H₁₀N₂O₄

SMILES:

Oc1cc(ccc1O)C=C(C(=O)N)C(=O)N

InChI:

InChI=1/C10H10N2O4/c11-9(15)6(10(12)16)3-5-1-2-7(13)8(14)4-5/h1-4,13-14H,(H2,11,15)(H2,12,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5371 kcal/mol

Physical Properties
Molecular Weight: 222.2 g/mol	logS: -1.70707	SlogP: -0.5482	Reactive groups: 1

Topological Properties
Globularity: 0.106509	Sterimol/B1: 2.48857	Sterimol/B2: 3.22235	Sterimol/B3: 3.31929
Sterimol/B4: 5.62524	Sterimol/L: 12.8388

Surface and Volume Properties
Accessible surface: 409.723	Positive charged surface: 244.964	Negative charged surface: 164.759	Volume: 191.125
Hydrophobic surface: 127.814	Hydrophilic surface: 281.909

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.