MMsINC Database Search


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MMsINC code: MMs01001134

Type: Neutral
Formula: C₁₄H₁₆N₂O₃

SMILES:

O(C)c1cc2[nH]c3c(CCNC3(C(O)=O)C)c2cc1

InChI:

InChI=1/C14H16N2O3/c1-14(13(17)18)12-10(5-6-15-14)9-4-3-8(19-2)7-11(9)16-12/h3-4,7,15-16H,5-6H2,1-2H3,(H,17,18)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3667 kcal/mol

Physical Properties
Molecular Weight: 260.293 g/mol	logS: -2.1255	SlogP: 1.93347	Reactive groups: 0

Topological Properties
Globularity: 0.0651203	Sterimol/B1: 2.07344	Sterimol/B2: 3.70644	Sterimol/B3: 4.64263
Sterimol/B4: 5.00226	Sterimol/L: 14.2361

Surface and Volume Properties
Accessible surface: 461.426	Positive charged surface: 325.154	Negative charged surface: 130.839	Volume: 244.625
Hydrophobic surface: 320.038	Hydrophilic surface: 141.388

Pharmacophoric Properties
Hydrogen bond donors: 4	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: no related molecules available.