MMsINC Database Search


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MMsINC code: MMs02181043

Type: Neutral
Formula: C₁₄H₁₆N₂O₄

SMILES:

O(C)c1cc2[nH]c3c(CCNC3(C(O)=O)C)c2cc1O

InChI:

InChI=1/C14H16N2O4/c1-14(13(18)19)12-7(3-4-15-14)8-5-10(17)11(20-2)6-9(8)16-12/h5-6,15-17H,3-4H2,1-2H3,(H,18,19)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5945 kcal/mol

Physical Properties
Molecular Weight: 276.292 g/mol	logS: -1.76355	SlogP: 1.63907	Reactive groups: 0

Topological Properties
Globularity: 0.0775288	Sterimol/B1: 2.08466	Sterimol/B2: 3.4937	Sterimol/B3: 4.63794
Sterimol/B4: 5.38598	Sterimol/L: 13.4302

Surface and Volume Properties
Accessible surface: 477.944	Positive charged surface: 343.884	Negative charged surface: 128.576	Volume: 249.75
Hydrophobic surface: 292.844	Hydrophilic surface: 185.1

Pharmacophoric Properties
Hydrogen bond donors: 5	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.