MMsINC Database Search


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MMsINC code: MMs00020906

Type: Neutral
Formula: C₁₀H₁₃NO₄

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)N

InChI:

InChI=1/C10H13NO4/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H2,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3524 kcal/mol

Physical Properties
Molecular Weight: 211.217 g/mol	logS: -1.78814	SlogP: 0.8113	Reactive groups: 0

Topological Properties
Globularity: 0.0515404	Sterimol/B1: 2.32741	Sterimol/B2: 2.87684	Sterimol/B3: 3.86906
Sterimol/B4: 6.77305	Sterimol/L: 10.6961

Surface and Volume Properties
Accessible surface: 418.301	Positive charged surface: 337.047	Negative charged surface: 81.2539	Volume: 196.75
Hydrophobic surface: 296.382	Hydrophilic surface: 121.919

Pharmacophoric Properties
Hydrogen bond donors: 1	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.