MMsINC Database Search


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MMsINC code: MMs01535269

Type: Neutral
Formula: C₁₄H₁₄N₂O₄

SMILES:

O=C1N(CC)C2(N(c3c1cccc3)C(=O)CC2)C(O)=O

InChI:

InChI=1/C14H14N2O4/c1-2-15-12(18)9-5-3-4-6-10(9)16-11(17)7-8-14(15,16)13(19)20/h3-6H,2,7-8H2,1H3,(H,19,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2274 kcal/mol

Physical Properties
Molecular Weight: 274.276 g/mol	logS: -2.2815	SlogP: 1.07	Reactive groups: 0

Topological Properties
Globularity: 0.199071	Sterimol/B1: 2.37514	Sterimol/B2: 3.50023	Sterimol/B3: 4.28658
Sterimol/B4: 7.2541	Sterimol/L: 11.724

Surface and Volume Properties
Accessible surface: 442.634	Positive charged surface: 264.602	Negative charged surface: 178.032	Volume: 244.625
Hydrophobic surface: 295.784	Hydrophilic surface: 146.85

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01535270
ENAMINE-ZINC04218340