MMsINC Database Search


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MMsINC code: MMs03936241

Type: Neutral
Formula: C₁₂H₁₅NO₅

SMILES:

Oc1ccccc1CNC(CC(OC)=O)C(O)=O

InChI:

InChI=1/C12H15NO5/c1-18-11(15)6-9(12(16)17)13-7-8-4-2-3-5-10(8)14/h2-5,9,13-14H,6-7H2,1H3,(H,16,17)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1996 kcal/mol

Physical Properties
Molecular Weight: 253.254 g/mol	logS: -1.04936	SlogP: 0.7645	Reactive groups: 1

Topological Properties
Globularity: 0.0732991	Sterimol/B1: 1.99337	Sterimol/B2: 2.75806	Sterimol/B3: 3.54368
Sterimol/B4: 8.70294	Sterimol/L: 12.9515

Surface and Volume Properties
Accessible surface: 474.003	Positive charged surface: 329.947	Negative charged surface: 144.055	Volume: 233.125
Hydrophobic surface: 314.769	Hydrophilic surface: 159.234

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.