MMsINC Database Search


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MMsINC code: MMs02663625

Type: Neutral
Formula: C₁₁H₁₃NO₃

SMILES:

O(C(=O)C)c1cc(NC(=O)C)ccc1C

InChI:

InChI=1/C11H13NO3/c1-7-4-5-10(12-8(2)13)6-11(7)15-9(3)14/h4-6H,1-3H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.535 kcal/mol

Physical Properties
Molecular Weight: 207.229 g/mol	logS: -2.10832	SlogP: 1.87872	Reactive groups: 0

Topological Properties
Globularity: 0.0326825	Sterimol/B1: 2.37563	Sterimol/B2: 2.51396	Sterimol/B3: 3.42264
Sterimol/B4: 6.23469	Sterimol/L: 13.5529

Surface and Volume Properties
Accessible surface: 431.806	Positive charged surface: 256.275	Negative charged surface: 175.531	Volume: 201.625
Hydrophobic surface: 342.139	Hydrophilic surface: 89.667

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.