MMsINC Database Search


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MMsINC code: MMs03539099

Type: Neutral
Formula: C₁₁H₁₃NO₄

SMILES:

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

InChI:

InChI=1/C11H13NO4/c12-9(10(14)6-11(15)16)5-7-1-3-8(13)4-2-7/h1-4,9,13H,5-6,12H2,(H,15,16)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1266 kcal/mol

Physical Properties
Molecular Weight: 223.228 g/mol	logS: -0.95843	SlogP: 0.30577	Reactive groups: 1

Topological Properties
Globularity: 0.0476261	Sterimol/B1: 2.43338	Sterimol/B2: 2.92035	Sterimol/B3: 3.63718
Sterimol/B4: 4.86905	Sterimol/L: 14.8923

Surface and Volume Properties
Accessible surface: 433.982	Positive charged surface: 266.952	Negative charged surface: 167.03	Volume: 205.875
Hydrophobic surface: 213.281	Hydrophilic surface: 220.701

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.