MMsINC Database Search


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MMsINC code: MMs02475377

Type: Neutral
Formula: C₁₀H₁₁NO₃

SMILES:

Oc1ccccc1/C(=N/OC(=O)C)/C

InChI:

InChI=1/C10H11NO3/c1-7(11-14-8(2)12)9-5-3-4-6-10(9)13/h3-6,13H,1-2H3/b11-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4077 kcal/mol

Physical Properties
Molecular Weight: 193.202 g/mol	logS: -1.86589	SlogP: 1.6793	Reactive groups: 0

Topological Properties
Globularity: 0.214711	Sterimol/B1: 2.08385	Sterimol/B2: 2.95524	Sterimol/B3: 4.43394
Sterimol/B4: 7.04805	Sterimol/L: 10.6668

Surface and Volume Properties
Accessible surface: 414.984	Positive charged surface: 246.877	Negative charged surface: 168.107	Volume: 183.625
Hydrophobic surface: 313.575	Hydrophilic surface: 101.409

Pharmacophoric Properties
Hydrogen bond donors: 1	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.