MMsINC Database Search


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MMsINC code: MMs02092638

Type: Neutral
Formula: C₉H₁₁NO₃

SMILES:

O(C)c1ccc(NC(OC)=O)cc1

InChI:

InChI=1/C9H11NO3/c1-12-8-5-3-7(4-6-8)10-9(11)13-2/h3-6H,1-2H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0592 kcal/mol

Physical Properties
Molecular Weight: 181.191 g/mol	logS: -1.71417	SlogP: 1.8735	Reactive groups: 0

Topological Properties
Globularity: 0.0228393	Sterimol/B1: 2.58836	Sterimol/B2: 2.78907	Sterimol/B3: 3.85754
Sterimol/B4: 3.96673	Sterimol/L: 14.4428

Surface and Volume Properties
Accessible surface: 390.392	Positive charged surface: 289.658	Negative charged surface: 100.735	Volume: 174.75
Hydrophobic surface: 313.778	Hydrophilic surface: 76.614

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.