MMsINC Database Search


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MMsINC code: MMs03342510

Type: Neutral
Formula: C₁₀H₁₃NO₃

SMILES:

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

InChI:

InChI=1/C10H13NO3/c1-6(9(11)10(13)14)7-2-4-8(12)5-3-7/h2-6,9,12H,11H2,1H3,(H,13,14)/t6-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0602 kcal/mol

Physical Properties
Molecular Weight: 195.218 g/mol	logS: -0.94693	SlogP: 0.9076	Reactive groups: 0

Topological Properties
Globularity: 0.153421	Sterimol/B1: 2.25336	Sterimol/B2: 2.40178	Sterimol/B3: 4.35529
Sterimol/B4: 5.02048	Sterimol/L: 12.5207

Surface and Volume Properties
Accessible surface: 389.896	Positive charged surface: 241.806	Negative charged surface: 148.09	Volume: 185.375
Hydrophobic surface: 188.55	Hydrophilic surface: 201.346

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.