MMsINC Database Search


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MMsINC code: MMs00485239

Type: Neutral
Formula: C₁₂H₁₄N₂O₄

SMILES:

Oc1ccc(cc1)CC1NC(=O)C(NC1=O)CO

InChI:

InChI=1/C12H14N2O4/c15-6-10-12(18)13-9(11(17)14-10)5-7-1-3-8(16)4-2-7/h1-4,9-10,15-16H,5-6H2,(H,13,18)(H,14,17)/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1384 kcal/mol

Physical Properties
Molecular Weight: 250.254 g/mol	logS: -1.3494	SlogP: -1.08983	Reactive groups: 0

Topological Properties
Globularity: 0.108856	Sterimol/B1: 2.97548	Sterimol/B2: 3.3611	Sterimol/B3: 3.99013
Sterimol/B4: 5.65817	Sterimol/L: 12.7659

Surface and Volume Properties
Accessible surface: 434.267	Positive charged surface: 280.827	Negative charged surface: 153.44	Volume: 221.5
Hydrophobic surface: 231.28	Hydrophilic surface: 202.987

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.