MMsINC Database Search


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MMsINC code: MMs02617421

Type: Neutral
Formula: C₁₁H₁₃NO₃

SMILES:

Oc1ccc(cc1)C1CNCC1C(O)=O

InChI:

InChI=1/C11H13NO3/c13-8-3-1-7(2-4-8)9-5-12-6-10(9)11(14)15/h1-4,9-10,12-13H,5-6H2,(H,14,15)/t9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3022 kcal/mol

Physical Properties
Molecular Weight: 207.229 g/mol	logS: -0.60062	SlogP: 0.7798	Reactive groups: 0

Topological Properties
Globularity: 0.170589	Sterimol/B1: 2.46654	Sterimol/B2: 3.67484	Sterimol/B3: 4.47792
Sterimol/B4: 4.61	Sterimol/L: 11.816

Surface and Volume Properties
Accessible surface: 402.558	Positive charged surface: 273.17	Negative charged surface: 129.388	Volume: 194.5
Hydrophobic surface: 232.736	Hydrophilic surface: 169.822

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.