MMsINC Database Search


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MMsINC code: MMs02247536

Type: Neutral
Formula: C₁₀H₁₁NO₃

SMILES:

Oc1ccc(N(C(=O)C)C(=O)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6354 kcal/mol

Physical Properties
Molecular Weight: 193.202 g/mol	logS: -1.52106	SlogP: 1.2916	Reactive groups: 0

Topological Properties
Globularity: 0.0724077	Sterimol/B1: 2.11022	Sterimol/B2: 2.23329	Sterimol/B3: 3.41234
Sterimol/B4: 6.21487	Sterimol/L: 11.5264

Surface and Volume Properties
Accessible surface: 377.412	Positive charged surface: 213.945	Negative charged surface: 163.467	Volume: 181.125
Hydrophobic surface: 263.137	Hydrophilic surface: 114.275

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.